Datasets:

colabfit
/

C_NPJ2020

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	nperiodic_dimensions int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
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PO_1002365937657433208573323	10023659376574332085733231589370485252670701319986754493511163313667673620129816284560041520396972774088473982583470633058813027723752404239688026499674392	2025-04-16T20:10:41	DS_qph0akhjv9kv_0	1	VASP	DFT-PBE+MDB	-255.803361	[ [ 0.48390847, 2.21632128, -0.0893534 ], [ -1.45208477, -0.92388601, 0.08410053 ], [ -4.49232741, -2.03838727, -0.40692978 ], [ 4.22749984, -0.43984527, -0.05242484 ], [ 2.2715209, 0.60518991, -0.47863559 ], [ -1.68150636, 0.9186...	[]	null	null	null	null	null	null	5.372111	2.611939	null	CO_1118681302209017325068690	11186813022090173250686903780577484814829550950907356155032212423342267745048040739690194373182886932210970624604131947020944339147964785701705611311239125	2485920543054321636218051395130697072954631450600326967507595049139258828372443939432613096141368769992304449630936459893748519751639354512886246891654446	[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]	[ [ 1.2344839306, 0.6780795773928175, 3.475908 ], [ 2.479555825, 1.444569166031992, 3.5040516 ], [ 3.7314504943, 0.7463917466229224, 3.4683129 ], [ 4.875417505, 1.435231587291902, 3.4546374 ], [ 6.115806343099999, 0.6891682510120408, 3.419097...	[ true, true, true ]	C32	C	A	[ "C" ]	[ 1 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]	32	1	3	[ 1, 1, 1 ]	[ "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step30_top.xyz__index_0", "monolayer_from_AB_4x4_temp300_step30_top" ]	[]	data/MD/5165/MD_7964639482890510039065165.json	null	null	null	{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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PO_4917468075747644121470552	4917468075747644121470552449041785415136631726114324970383167341090039817138031696677296964849263967562399403372603378104129884348498710446554577635738731	2025-04-16T20:47:27	DS_qph0akhjv9kv_0	1	VASP	DFT-PBE+MDB	-206.551833	[ [ -0.91399535, 4.98841211, -0.03953335 ], [ 1.77548899, -2.2534614, 0.14023201 ], [ -2.07104705, 2.40039971, 0.91539263 ], [ 1.14095066, -1.98343226, -0.66834961 ], [ -0.31606743, -1.40537905, -0.86972526 ], [ -0.48174501, -0.16...	[]	null	null	null	null	null	null	5.580384	2.843385	null	CO_6150180795504354649938283	6150180795504354649938283493263876316419943831870816815469582063903743313370062560414917628253619934792086537462925500048007031952795453597805953272238163	10081635891977012756151237645415235849702932427813852391390987274162890128787534312321528289066152900471336673158956386857224750506965955525508516435746621	[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]	[ [ 11.95441557066415, 5.83820067844162, -0.2054160000000032 ], [ 8.152906271043548, 5.824137562770807, -0.5937632999999991 ], [ 9.5873115263203, 5.347611686110279, -0.5609436000000017 ], [ 9.895741930434252, 3.99109198437185, -0.3833906999999996 ], [ ...	[ true, true, true ]	C26	C	A	[ "C" ]	[ 1 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]	26	1	3	[ 1, 1, 1 ]	[ "monolayer_from_twisted_p1q2_temp900_step860_bot" ]	null	data/MD/5165/MD_7964639482890510039065165.json	null	null	null	{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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Cite this dataset
Wen, M., and Tadmor, E. B. C NPJ2020. ColabFit, 2023. https://doi.org/10.60732/e65112ef

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_qph0akhjv9kv_0

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Dataset Name

C NPJ2020

Description

The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.

Dataset authors

Mingjian Wen, Ellad B. Tadmor

Publication

https://doi.org/10.1038/s41524-020-00390-8

Original data link

https://doi.org/10.6084/m9.figshare.12649811.v1

License

CC-BY-4.0

Number of unique molecular configurations

4769

Number of atoms

228396

Elements included

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Downloads last month: 19

Size of downloaded dataset files:

11.9 MB

Size of the auto-converted Parquet files: