File size: 21,960 Bytes
e9e9003 02b1c28 617fe98 0d03421 33c6b8a 40ca684 6aaa435 4f3e62f 0c28247 14af1d6 7f3da67 a01eb3d 2130f17 0aa6a85 d62d5d9 0aa6a85 e9e9003 0aa6a85 d62d5d9 0aa6a85 d62d5d9 0aa6a85 e9e9003 0aa6a85 d62d5d9 0aa6a85 d62d5d9 e9e9003 e1ab7bb e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e9e9003 d62d5d9 e1ab7bb 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 02b1c28 5bf67ca 617fe98 0d4f329 617fe98 0d4f329 617fe98 0d4f329 617fe98 0d4f329 617fe98 0d4f329 617fe98 0d4f329 617fe98 4f3f9d7 617fe98 4f3f9d7 617fe98 4f3f9d7 617fe98 4f3f9d7 617fe98 4f3f9d7 0d4f329 4f3f9d7 0d03421 27eeda0 0d03421 27eeda0 0d03421 27eeda0 0d03421 27eeda0 0d03421 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 33c6b8a d8237a2 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 b6b4f2a 40ca684 6aaa435 b6c1506 6aaa435 b6c1506 6aaa435 b6c1506 6aaa435 b6c1506 6aaa435 b6c1506 6aaa435 da1d0b7 6aaa435 da1d0b7 6aaa435 da1d0b7 6aaa435 da1d0b7 b6c1506 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f d4e679f 4f3e62f 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 0c28247 156712e 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 14af1d6 3db3c81 7f3da67 c2009af 7f3da67 c2009af b79ecb3 c2009af 7f3da67 c2009af 7f3da67 c2009af 7f3da67 c2009af 7f3da67 c2009af 7f3da67 c2009af 7f3da67 c2009af 7f3da67 b79ecb3 7f3da67 b79ecb3 7f3da67 b79ecb3 7f3da67 b79ecb3 7f3da67 b79ecb3 7f3da67 b79ecb3 c2009af b79ecb3 a01eb3d 68f1b03 a01eb3d 68f1b03 a01eb3d 68f1b03 a01eb3d 68f1b03 a01eb3d 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa 2130f17 44fbcaa e9e9003 f5fb35a e9e9003 f5fb35a |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 |
---
configs:
- config_name: gvrh-test-filtered
data_files:
- split: fold_0
path: gvrh-test-filtered/fold_0-*
- split: fold_1
path: gvrh-test-filtered/fold_1-*
- split: fold_2
path: gvrh-test-filtered/fold_2-*
- split: fold_3
path: gvrh-test-filtered/fold_3-*
- split: fold_4
path: gvrh-test-filtered/fold_4-*
- config_name: gvrh-test-matbench
data_files:
- split: fold_0
path: gvrh-test-matbench/fold_0-*
- split: fold_1
path: gvrh-test-matbench/fold_1-*
- split: fold_2
path: gvrh-test-matbench/fold_2-*
- split: fold_3
path: gvrh-test-matbench/fold_3-*
- split: fold_4
path: gvrh-test-matbench/fold_4-*
- config_name: gvrh-train-filtered
data_files:
- split: fold_0
path: gvrh-train-filtered/fold_0-*
- split: fold_1
path: gvrh-train-filtered/fold_1-*
- split: fold_2
path: gvrh-train-filtered/fold_2-*
- split: fold_3
path: gvrh-train-filtered/fold_3-*
- split: fold_4
path: gvrh-train-filtered/fold_4-*
- config_name: gvrh-train-matbench
data_files:
- split: fold_0
path: gvrh-train-matbench/fold_0-*
- split: fold_1
path: gvrh-train-matbench/fold_1-*
- split: fold_2
path: gvrh-train-matbench/fold_2-*
- split: fold_3
path: gvrh-train-matbench/fold_3-*
- split: fold_4
path: gvrh-train-matbench/fold_4-*
- config_name: kvrh-test-filtered
data_files:
- split: fold_0
path: kvrh-test-filtered/fold_0-*
- split: fold_1
path: kvrh-test-filtered/fold_1-*
- split: fold_2
path: kvrh-test-filtered/fold_2-*
- split: fold_3
path: kvrh-test-filtered/fold_3-*
- split: fold_4
path: kvrh-test-filtered/fold_4-*
- config_name: kvrh-test-matbench
data_files:
- split: fold_0
path: kvrh-test-matbench/fold_0-*
- split: fold_1
path: kvrh-test-matbench/fold_1-*
- split: fold_2
path: kvrh-test-matbench/fold_2-*
- split: fold_3
path: kvrh-test-matbench/fold_3-*
- split: fold_4
path: kvrh-test-matbench/fold_4-*
- config_name: kvrh-train-filtered
data_files:
- split: fold_0
path: kvrh-train-filtered/fold_0-*
- split: fold_1
path: kvrh-train-filtered/fold_1-*
- split: fold_2
path: kvrh-train-filtered/fold_2-*
- split: fold_3
path: kvrh-train-filtered/fold_3-*
- split: fold_4
path: kvrh-train-filtered/fold_4-*
- config_name: kvrh-train-matbench
data_files:
- split: fold_0
path: kvrh-train-matbench/fold_0-*
- split: fold_1
path: kvrh-train-matbench/fold_1-*
- split: fold_2
path: kvrh-train-matbench/fold_2-*
- split: fold_3
path: kvrh-train-matbench/fold_3-*
- split: fold_4
path: kvrh-train-matbench/fold_4-*
- config_name: perovskites-test-filtered
data_files:
- split: fold_0
path: perovskites-test-filtered/fold_0-*
- split: fold_1
path: perovskites-test-filtered/fold_1-*
- split: fold_2
path: perovskites-test-filtered/fold_2-*
- split: fold_3
path: perovskites-test-filtered/fold_3-*
- split: fold_4
path: perovskites-test-filtered/fold_4-*
- config_name: perovskites-test-matbench
data_files:
- split: fold_0
path: perovskites-test-matbench/fold_0-*
- split: fold_1
path: perovskites-test-matbench/fold_1-*
- split: fold_2
path: perovskites-test-matbench/fold_2-*
- split: fold_3
path: perovskites-test-matbench/fold_3-*
- split: fold_4
path: perovskites-test-matbench/fold_4-*
- config_name: perovskites-train-filtered
data_files:
- split: fold_0
path: perovskites-train-filtered/fold_0-*
- split: fold_1
path: perovskites-train-filtered/fold_1-*
- split: fold_2
path: perovskites-train-filtered/fold_2-*
- split: fold_3
path: perovskites-train-filtered/fold_3-*
- split: fold_4
path: perovskites-train-filtered/fold_4-*
- config_name: perovskites-train-matbench
data_files:
- split: fold_0
path: perovskites-train-matbench/fold_0-*
- split: fold_1
path: perovskites-train-matbench/fold_1-*
- split: fold_2
path: perovskites-train-matbench/fold_2-*
- split: fold_3
path: perovskites-train-matbench/fold_3-*
- split: fold_4
path: perovskites-train-matbench/fold_4-*
- config_name: pretrain100k
data_files:
- split: train
path: data/pretrain100k-*
- split: test
path: data/test-*
- config_name: pretrain2m
data_files:
- split: train
path: data/pretrain2m-*
- split: test
path: data/test-*
- config_name: pretrain300k
data_files:
- split: train
path: data/pretrain300k-*
- split: test
path: data/test-*
- config_name: pretrain30k
data_files:
- split: train
path: data/pretrain30k-*
- split: test
path: data/test-*
dataset_info:
- config_name: default
features:
- name: mbid
dtype: string
- name: atom_sequences_plusplus
dtype: string
- name: crystal_text_llm
dtype: string
- name: cif_symmetrized
dtype: string
- name: labels
dtype: float64
- name: atom_sequences
dtype: string
- name: slices
dtype: string
- name: local_env
dtype: string
- name: cif_p1
dtype: string
- name: zmatrix
dtype: string
- name: composition
dtype: string
splits:
- name: finetune_filtered_train
num_bytes: 233974923
num_examples: 87168
download_size: 61699673
dataset_size: 233974923
- config_name: finetune-fold-0
features:
- name: labels
dtype: float64
- name: cif_symmetrized
dtype: string
- name: atom_sequences
dtype: string
- name: local_env
dtype: string
- name: slices
dtype: string
- name: cif_p1
dtype: string
- name: composition
dtype: string
- name: mbid
dtype: string
- name: atom_sequences_plusplus
dtype: string
- name: crystal_text_llm
dtype: string
- name: zmatrix
dtype: string
splits:
- name: gvrh
num_bytes: 13473652
num_examples: 4480
- name: kvrh
num_bytes: 13473652
num_examples: 4480
- name: perov
num_bytes: 21290412
num_examples: 9088
download_size: 12677423
dataset_size: 48237716
- config_name: gvrh-test-filtered
features:
- name: atom_sequences
dtype: string
- name: cif_symmetrized
dtype: string
- name: crystal_text_llm
dtype: string
- name: composition
dtype: string
- name: slices
dtype: string
- name: cif_p1
dtype: string
- name: zmatrix
dtype: string
- name: mbid
dtype: string
- name: local_env
dtype: string
- name: atom_sequences_plusplus
dtype: string
splits:
- name: fold_0
num_bytes: 4565258
num_examples: 1528
- name: fold_1
num_bytes: 4577638
num_examples: 1537
- name: fold_2
num_bytes: 4374577
num_examples: 1475
- name: fold_3
num_bytes: 4446675
num_examples: 1508
- name: fold_4
num_bytes: 4632367
num_examples: 1553
download_size: 7116591
dataset_size: 22596515
- config_name: gvrh-test-matbench
features:
- name: cif_p1
dtype: string
- name: cif_symmetrized
dtype: string
- name: crystal_text_llm
dtype: string
- name: zmatrix
dtype: string
- name: atom_sequences
dtype: string
- name: mbid
dtype: string
- name: slices
dtype: string
- name: composition
dtype: string
- name: local_env
dtype: string
- name: atom_sequences_plusplus
dtype: string
splits:
- name: fold_0
num_bytes: 8954503
num_examples: 2198
- name: fold_1
num_bytes: 8951757
num_examples: 2198
- name: fold_2
num_bytes: 9080544
num_examples: 2197
- name: fold_3
num_bytes: 8956554
num_examples: 2197
- name: fold_4
num_bytes: 8820475
num_examples: 2197
download_size: 12414766
dataset_size: 44763833
- config_name: gvrh-train-filtered
features:
- name: atom_sequences_plusplus
dtype: string
- name: cif_p1
dtype: string
- name: local_env
dtype: string
- name: cif_symmetrized
dtype: string
- name: labels
dtype: float64
- name: composition
dtype: string
- name: crystal_text_llm
dtype: string
- name: slices
dtype: string
- name: mbid
dtype: string
- name: atom_sequences
dtype: string
- name: zmatrix
dtype: string
splits:
- name: fold_0
num_bytes: 13473652
num_examples: 4480
- name: fold_1
num_bytes: 14252732
num_examples: 4736
- name: fold_2
num_bytes: 13509972
num_examples: 4480
- name: fold_3
num_bytes: 14295761
num_examples: 4736
- name: fold_4
num_bytes: 13479568
num_examples: 4480
download_size: 21391506
dataset_size: 69011685
- config_name: gvrh-train-matbench
features:
- name: labels
dtype: float64
- name: cif_p1
dtype: string
- name: cif_symmetrized
dtype: string
- name: crystal_text_llm
dtype: string
- name: zmatrix
dtype: string
- name: atom_sequences
dtype: string
- name: mbid
dtype: string
- name: slices
dtype: string
- name: composition
dtype: string
- name: local_env
dtype: string
- name: atom_sequences_plusplus
dtype: string
splits:
- name: fold_0
num_bytes: 35879591
num_examples: 8789
- name: fold_1
num_bytes: 35882462
num_examples: 8789
- name: fold_2
num_bytes: 35753484
num_examples: 8790
- name: fold_3
num_bytes: 35877673
num_examples: 8790
- name: fold_4
num_bytes: 36013752
num_examples: 8790
download_size: 48943032
dataset_size: 179406962
- config_name: kvrh-test-filtered
features:
- name: atom_sequences
dtype: string
- name: cif_symmetrized
dtype: string
- name: crystal_text_llm
dtype: string
- name: composition
dtype: string
- name: slices
dtype: string
- name: cif_p1
dtype: string
- name: zmatrix
dtype: string
- name: mbid
dtype: string
- name: local_env
dtype: string
- name: atom_sequences_plusplus
dtype: string
splits:
- name: fold_0
num_bytes: 4565258
num_examples: 1528
- name: fold_1
num_bytes: 4577638
num_examples: 1537
- name: fold_2
num_bytes: 4374577
num_examples: 1475
- name: fold_3
num_bytes: 4446675
num_examples: 1508
- name: fold_4
num_bytes: 4632367
num_examples: 1553
download_size: 7116591
dataset_size: 22596515
- config_name: kvrh-test-matbench
features:
- name: atom_sequences_plusplus
dtype: string
- name: local_env
dtype: string
- name: atom_sequences
dtype: string
- name: composition
dtype: string
- name: zmatrix
dtype: string
- name: crystal_text_llm
dtype: string
- name: slices
dtype: string
- name: mbid
dtype: string
- name: cif_symmetrized
dtype: string
- name: cif_p1
dtype: string
splits:
- name: fold_0
num_bytes: 8954503
num_examples: 2198
- name: fold_1
num_bytes: 8951757
num_examples: 2198
- name: fold_2
num_bytes: 9080544
num_examples: 2197
- name: fold_3
num_bytes: 8956554
num_examples: 2197
- name: fold_4
num_bytes: 8820475
num_examples: 2197
download_size: 12414736
dataset_size: 44763833
- config_name: kvrh-train-filtered
features:
- name: atom_sequences_plusplus
dtype: string
- name: cif_p1
dtype: string
- name: local_env
dtype: string
- name: cif_symmetrized
dtype: string
- name: labels
dtype: float64
- name: composition
dtype: string
- name: crystal_text_llm
dtype: string
- name: slices
dtype: string
- name: mbid
dtype: string
- name: atom_sequences
dtype: string
- name: zmatrix
dtype: string
splits:
- name: fold_0
num_bytes: 13473652
num_examples: 4480
- name: fold_1
num_bytes: 13488529
num_examples: 4480
- name: fold_2
num_bytes: 13899808
num_examples: 4608
- name: fold_3
num_bytes: 9707176
num_examples: 3200
- name: fold_4
num_bytes: 14243601
num_examples: 4736
download_size: 20092733
dataset_size: 64812766
- config_name: kvrh-train-matbench
features:
- name: labels
dtype: float64
- name: atom_sequences_plusplus
dtype: string
- name: local_env
dtype: string
- name: atom_sequences
dtype: string
- name: composition
dtype: string
- name: zmatrix
dtype: string
- name: crystal_text_llm
dtype: string
- name: slices
dtype: string
- name: mbid
dtype: string
- name: cif_symmetrized
dtype: string
- name: cif_p1
dtype: string
splits:
- name: fold_0
num_bytes: 35879591
num_examples: 8789
- name: fold_1
num_bytes: 35882462
num_examples: 8789
- name: fold_2
num_bytes: 35753484
num_examples: 8790
- name: fold_3
num_bytes: 35877673
num_examples: 8790
- name: fold_4
num_bytes: 36013752
num_examples: 8790
download_size: 48980197
dataset_size: 179406962
- config_name: perovskites-test-filtered
features:
- name: atom_sequences
dtype: string
- name: cif_symmetrized
dtype: string
- name: crystal_text_llm
dtype: string
- name: composition
dtype: string
- name: slices
dtype: string
- name: cif_p1
dtype: string
- name: zmatrix
dtype: string
- name: mbid
dtype: string
- name: local_env
dtype: string
- name: atom_sequences_plusplus
dtype: string
splits:
- name: fold_0
num_bytes: 8845364
num_examples: 3786
- name: fold_1
num_bytes: 8852648
num_examples: 3786
- name: fold_2
num_bytes: 8827957
num_examples: 3786
- name: fold_3
num_bytes: 8833129
num_examples: 3785
- name: fold_4
num_bytes: 8830530
num_examples: 3785
download_size: 9001812
dataset_size: 44189628
- config_name: perovskites-test-matbench
features:
- name: cif_symmetrized
dtype: string
- name: atom_sequences
dtype: string
- name: mbid
dtype: string
- name: composition
dtype: string
- name: local_env
dtype: string
- name: crystal_text_llm
dtype: string
- name: cif_p1
dtype: string
- name: atom_sequences_plusplus
dtype: string
- name: zmatrix
dtype: string
- name: slices
dtype: string
splits:
- name: fold_0
num_bytes: 8845364
num_examples: 3786
- name: fold_1
num_bytes: 8852648
num_examples: 3786
- name: fold_2
num_bytes: 8827957
num_examples: 3786
- name: fold_3
num_bytes: 8833129
num_examples: 3785
- name: fold_4
num_bytes: 8830530
num_examples: 3785
download_size: 9001872
dataset_size: 44189628
- config_name: perovskites-train-filtered
features:
- name: atom_sequences_plusplus
dtype: string
- name: cif_p1
dtype: string
- name: local_env
dtype: string
- name: cif_symmetrized
dtype: string
- name: labels
dtype: float64
- name: composition
dtype: string
- name: crystal_text_llm
dtype: string
- name: slices
dtype: string
- name: mbid
dtype: string
- name: atom_sequences
dtype: string
- name: zmatrix
dtype: string
splits:
- name: fold_0
num_bytes: 21290412
num_examples: 9088
- name: fold_1
num_bytes: 20679953
num_examples: 8832
- name: fold_2
num_bytes: 19493549
num_examples: 8320
- name: fold_3
num_bytes: 19483684
num_examples: 8320
- name: fold_4
num_bytes: 19202874
num_examples: 8192
download_size: 20410728
dataset_size: 100150472
- config_name: perovskites-train-matbench
features:
- name: cif_symmetrized
dtype: string
- name: atom_sequences
dtype: string
- name: mbid
dtype: string
- name: composition
dtype: string
- name: local_env
dtype: string
- name: labels
dtype: float64
- name: crystal_text_llm
dtype: string
- name: cif_p1
dtype: string
- name: atom_sequences_plusplus
dtype: string
- name: zmatrix
dtype: string
- name: slices
dtype: string
splits:
- name: fold_0
num_bytes: 35465400
num_examples: 15142
- name: fold_1
num_bytes: 35458116
num_examples: 15142
- name: fold_2
num_bytes: 35482807
num_examples: 15142
- name: fold_3
num_bytes: 35477643
num_examples: 15143
- name: fold_4
num_bytes: 35480242
num_examples: 15143
download_size: 36117382
dataset_size: 177364208
---
# Dataset Card for MatText
## Table of Contents
- [Dataset Card for MatText](#dataset-card-for-mattext)
- [Table of Contents](#table-of-contents)
- [Dataset Description](#dataset-description)
- [Dataset Summary](#dataset-summary)
- [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
- [Languages](#languages)
- [Dataset Structure](#dataset-structure)
- [Data Instances](#data-instances)
- [Data Fields](#data-fields)
- [Data Splits](#data-splits)
- [Dataset Creation](#dataset-creation)
- [Curation Rationale](#curation-rationale)
- [Source Data](#source-data)
- [Initial Data Collection and Normalization](#initial-data-collection-and-normalization)
- [Who are the source language producers?](#who-are-the-source-language-producers)
- [Annotations](#annotations)
- [Annotation process](#annotation-process)
- [Who are the annotators?](#who-are-the-annotators)
- [Personal and Sensitive Information](#personal-and-sensitive-information)
- [Considerations for Using the Data](#considerations-for-using-the-data)
- [Social Impact of Dataset](#social-impact-of-dataset)
- [Discussion of Biases](#discussion-of-biases)
- [Other Known Limitations](#other-known-limitations)
- [Additional Information](#additional-information)
- [Dataset Curators](#dataset-curators)
- [Licensing Information](#licensing-information)
- [Citation Information](#citation-information)
- [Contributions](#contributions)
## Dataset Description
- **Homepage:** https://github.com/lamalab-org/MatText
- **Repository:** https://github.com/lamalab-org/MatText
- **Paper:** To be published
- **Leaderboard:** To be published
- **Point of Contact:** [Nawaf Alampara](https://github.com/n0w0f)
### Dataset Summary
The dataset contains crystal structures in various text representations and labels for some subsets.
### Supported Tasks and Leaderboards
The task for the pertaining dataset is self-supervised language modeling. For the fine-tuning dataset, supervised property prediction.
### Languages
This is not a natural language dataset.
## Dataset Structure
### Data Instances
The instances represent materials. They are crystal structures of 3D-connected solid materials.
### Data Fields
- `local_env` (string): The Local Env text representation of a material
- `slices` (string): The [SLICES representation](https://github.com/xiaohang007/SLICES) of a material
- `cif_p1` (string): The CIF representation of a material in P$_1$ symmetry
- `composition` (string): The composition of a material in Hill notation
- `crystal_text_llm` (string): The text representation of a material proposed in [Gruver et al.](https://arxiv.org/abs/2402.04379)
- `atom_sequences_plusplus` (string): A space-separated enumeration of element symbols and the lattice parameters
- `labels` (float): For the `gvrh` datasets, the targets are the base 10 logarithm of the DFT Voigt-Reuss-Hill average shear moduli in GPa. For the `kvrh` datasets, the base 10 logarithm of the DFT Voigt-Reuss-Hill average bulk moduli in GPa. For the `perovskite` dataset, the labels are the heat of formation of the entire cell, in eV, as calculated by RPBE GGA-DFT. For the pretaining datasets, there are no labels.
- `mbid` (string): a unique identifier of a material
- `cif_symmetrized` (string): The CIF representation of a material in higher symmetry
- `atom_sequences` (string): A space-separated enumeration of element symbols
- `zmatrix` (string): A z-matrix (internal coordinates) representation of the material
### Data Splits
For the benchmarking we follow the five-fold cross-validation proposed by MatBench. The folds are uploaded as splits to HuggingFace.
## Dataset Creation
### Curation Rationale
The dataset was created to enable the training and benchmarking of text-based modeling of materials properties. However, how different representations perform for materials modeling tasks has not been understood.
### Source Data
#### Initial Data Collection and Normalization
The pertaining dataset is a subset of the materials deposited in the NOMAD archive. We queried only 3D-connected structures (i.e., excluding 2D materials, which often require special treatment) and, for consistency, limited our query to materials for which the bandgap has been computed using the PBE functional and the VASP code.
The benchmarking datasets are derived from MatBench. We limited ourselves to the smaller subsets for regression tasks, for which crystal structures are provided. Some instances are dropped because text representations could not be derived.
#### Who are the source language producers?
n/a
### Annotations
#### Annotation process
The only annotations are text representations that we derived using our MatText framework.
#### Who are the annotators?
n/a
### Personal and Sensitive Information
n/a
## Considerations for Using the Data
### Social Impact of Dataset
There are many potential consequences of our work, none of which we feel are societal impacts that must be specifically highlighted here.
### Discussion of Biases
There might be biases in certain parts of the materials space being oversampled.
### Other Known Limitations
To our knowledge, there are no duplicates. While we took care to avoid errors, there might be errors, for example, due to problems with the crystal structures in the raw data.
## Additional Information
### Dataset Curators
The dataset was curated by Nawaf Alampara, Santiago Miret, and Kevin Maik Jablonka.
### Licensing Information
The dataset is provided with an MIT license.
### Citation Information
[More Information Needed]
### Contributions
Thanks to [n0w0f](https://github.com/n0w0f) for adding this dataset.
|