Datasets:

facebook
/

OMC25

Unnamed: 0 int64 0 219k	csd_refcode stringlengths 6 8	z_value int64 1 16	genarris_step stringclasses 2 values	xtal.id stringclasses 267 values	split stringclasses 2 values	nframes int64 2 123	mol.composition stringlengths 5 25	xtal.composition stringlengths 5 30	mol.natoms int64 4 164	xtal.natoms int64 12 300	mol.mass float64 30 1.39k	xtal.mass float64 82.1 8.25k	xtal.spacegroup int64 1 195
0	ABABAI	2	gener	177219d0e7a269f	train	122	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	1
1	ABABAI	2	gener	d95bafcf2a4d27b	train	122	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	1
2	ABABAI	2	press	91b75842265b1f5	train	120	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	2
3	ABABAI	2	press	d95bafcf2a4d27b	train	119	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	7
4	ABABAI	4	gener	78e51067311d8a3	train	120	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	1
5	ABABAI	4	press	35bf992c9e9c616	train	121	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	4
6	ABABAI	4	press	78e51067311d8a3	train	123	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	14
7	ABABEM	4	gener	326324fb695ffb	train	108	C6 H8 N2 O2 S	C24 H32 N8 O8 S4	19	76	172.20492	688.81968	116
8	ABABEM	8	gener	f8130c437730edf	train	123	C6 H8 N2 O2 S	C48 H64 N16 O16 S8	19	152	172.20492	1,377.63936	52
9	ABABIP	4	gener	9b810e76ec9d286	train	116	C17 H13 N O	C68 H52 N4 O4	32	128	247.29122	989.16488	19
10	ABABIP	4	press	afbd67f619699cf	train	122	C17 H13 N O	C68 H52 N4 O4	32	128	247.29122	989.16488	34
11	ABABIP	6	gener	1027c4dc386bbc4	train	116	C17 H13 N O	C102 H78 N6 O6	32	192	247.29122	1,483.74732	158
12	ABABOV	2	gener	1027c4dc386bbc4	train	123	C16 H12 N2 O	C32 H24 N4 O2	31	62	248.27928	496.55856	3
13	ABABOV	2	press	63ca828d5f4b3b2	train	117	C16 H12 N2 O	C32 H24 N4 O2	31	62	248.27928	496.55856	4
14	ABABOV	4	gener	c464715c324c985	train	117	C16 H12 N2 O	C64 H48 N8 O4	31	124	248.27928	993.11712	17
15	ABABOV	4	press	e1988adf06c144a	train	121	C16 H12 N2 O	C64 H48 N8 O4	31	124	248.27928	993.11712	29
16	ABACAJ	2	gener	d95bafcf2a4d27b	val	120	C11 H13 N3 O S	C22 H26 N6 O2 S2	29	58	235.30542	470.61084	3
17	ABACAJ	4	gener	ea7b5bf5eb561a4	val	122	C11 H13 N3 O S	C44 H52 N12 O4 S4	29	116	235.30542	941.22168	32
18	ABACAJ	4	press	8ca599666ceab36	val	119	C11 H13 N3 O S	C44 H52 N12 O4 S4	29	116	235.30542	941.22168	78
19	ABACEN	2	press	4da4f9f3c6da5d7	train	121	C7 H10 O6	C14 H20 O12	23	46	190.1507	380.3014	7
20	ABACEN	4	gener	21636368b529b4a	train	121	C7 H10 O6	C28 H40 O24	23	92	190.1507	760.6028	32
21	ABACIQ	2	press	97b75093ceb3ffd	train	120	C14 H11 N O2	C28 H22 N2 O4	28	56	225.24264	450.48528	4
22	ABADIS01	2	gener	1027c4dc386bbc4	train	123	C15 H12 N2 O2	C30 H24 N4 O4	31	62	252.26798	504.53596	3
23	ABADIS01	4	gener	1027c4dc386bbc4	train	123	C15 H12 N2 O2	C60 H48 N8 O8	31	124	252.26798	1,009.07192	9
24	ABADUE	1	gener	cd613e3d8f16adf	train	122	C17 H17 N O4	C17 H17 N O4	39	39	299.32118	299.32118	1
25	ABADUE	2	gener	35bf992c9e9c616	train	121	C17 H17 N O4	C34 H34 N2 O8	39	78	299.32118	598.64236	7
26	ABADUE	2	press	c2ce6f47ed4d57b	train	120	C17 H17 N O4	C34 H34 N2 O8	39	78	299.32118	598.64236	4
27	ABAFEQ	2	gener	4da4f9f3c6da5d7	train	122	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	7
28	ABAFEQ	2	gener	b8a1abc1a6916c7	train	123	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	7
29	ABAFEQ	2	press	91b75842265b1f5	train	121	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	2
30	ABAFEQ	2	press	dcf4bb9f4bea973	train	123	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	3
31	ABAFEQ	4	gener	3653f8d9b1f282e	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	30
32	ABAFEQ	4	gener	5c6e43315ba2bdd	train	123	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	27
33	ABAFEQ	4	press	512bd111072231	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	78
34	ABAFEQ	4	press	781f9c5d6645fa9	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	75
35	ABAFOA	2	gener	91b75842265b1f5	train	122	C20 H14 N2	C40 H28 N4	36	72	282.33856	564.67712	2
36	ABAFOA	2	press	c2ce6f47ed4d57b	train	119	C20 H14 N2	C40 H28 N4	36	72	282.33856	564.67712	7
37	ABAFOA	4	gener	25b4138a9a021e	train	123	C20 H14 N2	C80 H56 N8	36	144	282.33856	1,129.35424	32
38	ABAFUG	2	gener	78e51067311d8a3	train	121	C17 H14 N2 O	C34 H28 N4 O2	34	68	262.30586	524.61172	7
39	ABAFUG	2	press	cd613e3d8f16adf	train	118	C17 H14 N2 O	C34 H28 N4 O2	34	68	262.30586	524.61172	2
40	ABAFUG	4	gener	78e51067311d8a3	train	122	C17 H14 N2 O	C68 H56 N8 O4	34	136	262.30586	1,049.22344	14
41	ABAFUG	4	press	c464715c324c985	train	120	C17 H14 N2 O	C68 H56 N8 O4	34	136	262.30586	1,049.22344	29
42	ABAHES	4	gener	f3c64af75a89294	train	118	C14 H15 Cl O3 S	C56 H60 Cl4 O12 S4	34	136	298.7851	1,195.1404	81
43	ABAHES	4	press	9755d4c3a902931	train	115	C14 H15 Cl O3 S	C56 H60 Cl4 O12 S4	34	136	298.7851	1,195.1404	30
44	ABAHUI	2	press	cd613e3d8f16adf	train	120	C13 H16 N2 O4	C26 H32 N4 O8	35	70	264.27714	528.55428	2
45	ABAHUI	8	press	9755d4c3a902931	train	120	C13 H16 N2 O4	C104 H128 N16 O32	35	280	264.27714	2,114.21712	52
46	ABAJEU	4	gener	2b49104d5e34124	train	123	C11 H10 Br Cl O2	C44 H40 Br4 Cl4 O8	25	100	289.5529	1,158.2116	27
47	ABAJOE	2	gener	612e769a6cecc1b	train	120	C15 H11 Cl N2 O2	C30 H22 Cl2 N4 O4	31	62	286.71304	573.42608	7
48	ABAJOE	2	press	78e51067311d8a3	train	119	C15 H11 Cl N2 O2	C30 H22 Cl2 N4 O4	31	62	286.71304	573.42608	4
49	ABAJOE	4	gener	9755d4c3a902931	train	120	C15 H11 Cl N2 O2	C60 H44 Cl4 N8 O8	31	124	286.71304	1,146.85216	30
50	ABAKEV02	1	gener	cd613e3d8f16adf	train	123	C10 H7 N O	C10 H7 N O	19	19	157.16868	157.16868	1
51	ABAKEV02	8	press	3099fdfab99254a	train	119	C10 H7 N O	C80 H56 N8 O8	19	152	157.16868	1,257.34944	84
52	ABAKIZ	4	gener	3653f8d9b1f282e	train	122	C14 H11 F N2	C56 H44 F4 N8	28	112	226.248943	904.995773	27
53	ABAKUK	4	gener	78e51067311d8a3	train	121	C12 H21 N O4	C48 H84 N4 O16	38	152	243.29944	973.19776	13
54	ABAKUK	4	press	f06d3fe701966a0	train	120	C12 H21 N O4	C48 H84 N4 O16	38	152	243.29944	973.19776	76
55	ABALAS	2	gener	21636368b529b4a	train	123	C10 H8 N2 S	C20 H16 N4 S2	21	42	188.24892	376.49784	4
56	ABALIA	4	gener	1a2b8f1f1fd42a2	train	120	C15 H14 N2 O4	C60 H56 N8 O16	35	140	286.28266	1,145.13064	32
57	ABALIA	8	gener	612e769a6cecc1b	train	122	C15 H14 N2 O4	C120 H112 N16 O32	35	280	286.28266	2,290.26128	45
58	ABALIA	8	press	63ca828d5f4b3b2	train	121	C15 H14 N2 O4	C120 H112 N16 O32	35	280	286.28266	2,290.26128	60
59	ABANEY	4	gener	5c6e43315ba2bdd	train	123	C22 H15 N O3	C88 H60 N4 O12	41	164	341.3594	1,365.4376	33
60	ABAQOL	2	gener	dcf4bb9f4bea973	train	121	C14 H8 Cl N3 S	C28 H16 Cl2 N6 S2	27	54	285.75142	571.50284	3
61	ABATOO	2	press	b8a1abc1a6916c7	train	120	C11 H15 N O2	C22 H30 N2 O4	29	58	193.2423	386.4846	7
62	ABAVOQ	4	gener	c2ce6f47ed4d57b	train	122	C11 H14 Br N O2	C44 H56 Br4 N4 O8	29	116	272.13836	1,088.55344	13
63	ABAVOQ	4	press	e1988adf06c144a	train	113	C11 H14 Br N O2	C44 H56 Br4 N4 O8	29	116	272.13836	1,088.55344	34
64	ABAVUW	2	gener	c2ce6f47ed4d57b	train	120	C12 H17 N O3	C24 H34 N2 O6	33	66	223.26828	446.53656	7
65	ABAVUW	4	gener	cd447e3b8b6d8fe	train	118	C12 H17 N O3	C48 H68 N4 O12	33	132	223.26828	893.07312	27
66	ABAWAD	2	gener	d95bafcf2a4d27b	train	123	C15 H23 N O2	C30 H46 N2 O4	41	82	249.34862	498.69724	4
67	ABAWAD	2	press	91b75842265b1f5	train	121	C15 H23 N O2	C30 H46 N2 O4	41	82	249.34862	498.69724	2
68	ABAWAD	4	gener	91b75842265b1f5	train	121	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	1
69	ABAWAD	4	gener	ffed923288bc781	train	121	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	1
70	ABAWAD	4	press	b2221a5008a05a6	train	119	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	27
71	ABAWAD	4	press	c2ce6f47ed4d57b	train	114	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	13
72	ABAWEG01	4	gener	a372db86e405d93	train	121	C6 H12 N2 O2	C24 H48 N8 O8	22	88	144.17168	576.68672	29
73	ABAWEG01	4	press	925e479b575bd1	train	119	C6 H12 N2 O2	C24 H48 N8 O8	22	88	144.17168	576.68672	56
74	ABAWIL	2	gener	1e2feb8414c343c	train	121	C7 H6 Br N O2	C14 H12 Br2 N2 O4	17	34	216.03204	432.06408	3
75	ABAWIL	2	press	1027c4dc386bbc4	train	113	C7 H6 Br N O2	C14 H12 Br2 N2 O4	17	34	216.03204	432.06408	3
76	ABAWIL	4	gener	7ce42c818072e8c	train	118	C7 H6 Br N O2	C28 H24 Br4 N4 O8	17	68	216.03204	864.12816	14
77	ABAWIL	4	press	9755d4c3a902931	train	110	C7 H6 Br N O2	C28 H24 Br4 N4 O8	17	68	216.03204	864.12816	27
78	ABEBEP	4	press	3653f8d9b1f282e	train	117	C11 H12 N2 O2	C44 H48 N8 O8	27	108	204.22518	816.90072	29
79	ABEBEP	4	press	9b0892310c67fd9	train	99	C11 H12 N2 O2	C44 H48 N8 O8	27	108	204.22518	816.90072	33
80	ABEBIS	2	gener	c2ce6f47ed4d57b	train	118	C14 H16 O6 S2	C28 H32 O12 S4	38	76	344.40324	688.80648	7
81	ABEBIS	2	press	78e51067311d8a3	train	115	C14 H16 O6 S2	C28 H32 O12 S4	38	76	344.40324	688.80648	7
82	ABEBIS	4	press	7ce42c818072e8c	train	119	C14 H16 O6 S2	C56 H64 O24 S8	38	152	344.40324	1,377.61296	19
83	ABEDES	2	gener	1027c4dc386bbc4	train	121	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	4
84	ABEDIU01	2	gener	91b75842265b1f5	train	120	C28 H30 N4 O4 S4	C56 H60 N8 O8 S8	70	140	614.8222	1,229.6444	2
85	ABEDIU01	2	press	78e51067311d8a3	train	120	C28 H30 N4 O4 S4	C56 H60 N8 O8 S8	70	140	614.8222	1,229.6444	3
86	ABEDIU01	4	gener	1027c4dc386bbc4	train	121	C28 H30 N4 O4 S4	C112 H120 N16 O16 S16	70	280	614.8222	2,459.2888	15
87	ABEDIU01	4	press	e4b06ce0741c7a8	train	119	C28 H30 N4 O4 S4	C112 H120 N16 O16 S16	70	280	614.8222	2,459.2888	18
88	ABEDOC	2	gener	97b75093ceb3ffd	train	123	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	7
89	ABEDOC	2	press	97b75093ceb3ffd	train	123	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	7
90	ABEDOC	4	gener	177219d0e7a269f	train	121	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	29
91	ABEDOC	4	gener	d95bafcf2a4d27b	train	122	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	27
92	ABEDOC	4	press	1710cf527ac435a	train	123	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	78
93	ABEDOC	4	press	c2ce6f47ed4d57b	train	122	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	19
94	ABEFAO	2	gener	78e51067311d8a3	train	122	C13 H17 N O2	C26 H34 N2 O4	33	66	219.27958	438.55916	4
95	ABEFAO	2	press	cd613e3d8f16adf	train	119	C13 H17 N O2	C26 H34 N2 O4	33	66	219.27958	438.55916	2
96	ABEFAO	4	gener	f8130c437730edf	train	120	C13 H17 N O2	C52 H68 N4 O8	33	132	219.27958	877.11832	76
97	ABEFAO	4	press	e1988adf06c144a	train	122	C13 H17 N O2	C52 H68 N4 O8	33	132	219.27958	877.11832	34
98	ABEFAP	2	press	35bf992c9e9c616	train	121	C16 H16 N2 O3 S	C32 H32 N4 O6 S2	38	76	316.37484	632.74968	7
99	ABEFEU	2	gener	c2ce6f47ed4d57b	train	122	C13 H16 O3	C26 H32 O6	32	64	220.26434	440.52868	4

End of preview. Expand in Data Studio

Open Molecular Crystals 2025 (OMC25)
Dataset

Dataset

LICENSE: The OMC25 dataset is provided under a CC-BY-4.0 license

OMC25 represents the largest high quality molecular crystal DFT dataset. OMC25 was generated at the PBE-D3 level of theory as implemented in Vienna Ab initio Simulation Package (VASP). OMC25 includes structures sampled from relaxation trajectories of molecular crystals generated by Genarris 3.0 starting from molecules in the OE62 dataset. For more details on the dataset, see arXiv.

Here we provide the OMC25 training and validation splits. Dataset files are written as ase-db LMDBDatabase objects.

Splits	Size	Starting Molecular crystals	Starting Molecules	Storage	Download
Train	24,870,226	207,271	44,403	139GB	train.tar.gz
Val	1,386,816	11,570	2,467	7.6GB	val.tar.gz

We also provide further detailed information on all unique initial molecular crystal structures that underwent structural relaxations in omc25-starting-crystals.csv (description of its columns is shown below).

Column name	Description
`csd_refcode`	CSD reference code of molecule from OE62 dataset
`z_value`	Number of molecular formula units in the crystal unit cell
`genarris_step`	Sampled from generation (`gener`) or Rigid Press (`press`) step of Genarris 3.0
`xtal.id`	Unique crystal identifier among putative structures from Genarris step
`split`	Structure was included in the training (`train`) or validation (`val`) split
`nframes`	Number of frames sampled from relaxation trajectory
`mol.composition`, `xtal.composition`	Composition of molecule and crystal, respectively
`mol.natoms`, `xtal.natoms`	Number of atoms in molecule and crystal unit cell, respectively
`mol.mass`, `xtal.mass`	Molar mass in g/mol of molecule and crystal unit cell, respectively
`xtal.spacegroup`	Crystal space group with SYMPREC=10^-5 symmetry tolerance

How to read the data

The OMC25 datasets can be accessed with the fairchem library. The package can be installed with:

pip install fairchem-core

Once installed, a dataset can be read as follows

from fairchem.core.datasets import AseDBDataset

dataset_path = "/path/to/omc25/dir/train"
dataset = AseDBDataset({"src": dataset_path})

# index the dataset to get a structure
atoms = dataset.get_atoms(0)
atomic_positions = atoms.positions
atomic_numbers = atoms.get_atomic_numbers()

Structures are stored as ASE Atoms objects. Each structure contains DFT total energy (eV), force (eV/Å), and stress (eV/Å³) labels. Additionally, atoms.info contains several other properties and metadata that may be important for model development:

atoms.info:

sid: XAZMUI-2-gener-b8a1abc1a6916c7-84 ## Unique structure identifier consisting of information below and also the index of the structure frame in the filtered relaxation trajectory
csd_refcode: XAZMUI ## CSD reference code of molecule from OE62 dataset
z_value: 2 ## Number of molecules in the crystal unit cell
genarris_step: gener ## Sampled from generation (gener) or Rigid Press (press) step of Genarris 3.0
xtal.id: b8a1abc1a6916c7 ## Unique crystal identifier among putative structures from Genarris step
source: omc25_data/dft_relax/batch1/XAZMUI/2/gener/b8a1abc1a6916c7 ## Unique internal identifier

Model checkpoints

Baseline model checkpoints trained on the full OMC25 dataset can be found at https://huggingface.co/facebook/OMC25 and https://huggingface.co/facebook/UMA.

Support

If you run into any issues feel free to post your questions or comments on Github Issues.

Citation

If you use this work, please cite:

@misc{gharakhanyan2025openmolecularcrystals2025omc25dataset,
      title={Open Molecular Crystals 2025 (OMC25) Dataset and Models}, 
      author={Vahe Gharakhanyan and Luis Barroso-Luque and Yi Yang and Muhammed Shuaibi and Kyle Michel and Daniel S. Levine and Misko Dzamba and Xiang Fu and Meng Gao and Xingyu Liu and Haoran Ni and Keian Noori and Brandon M. Wood and Matt Uyttendaele and Arman Boromand and C. Lawrence Zitnick and Noa Marom and Zachary W. Ulissi and Anuroop Sriram},
      year={2025},
      eprint={2508.02651},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph},
      url={https://arxiv.org/abs/2508.02651},
}

Downloads last month: -

Size of downloaded dataset files:

23.8 MB

Size of the auto-converted Parquet files:

6.8 MB

Number of rows:

218,841