Datasets:

CrystalReasoner
/

CrystalReasoner-MP

material_id stringlengths 4 10	structure stringlengths 81 16.5k	energy_above_hull float64 -0 9.71	formation_energy_per_atom float64 -5.15 8.99	is_stable bool 2 classes	band_gap float64 0 17.9	is_metal bool 2 classes	efermi float64 -14.02 19.4 ⌀	bulk_modulus stringlengths 5 85 ⌀	shear_modulus stringlengths 4 75 ⌀	homogeneous_poisson float64 -179.36 82.9 ⌀	description stringlengths 152 69.2k	formula_pretty stringlengths 1 25	thermal_expansion_300k float64 -0.06 0.02 ⌀
mp-3	P1 5.10769272 5.10769249 10.25323166 104.423 104.423 90 Cs 1 0.12500000 0.37500000 0.75000000 Cs 1 0.87500000 0.62500000 0.25000000	0.074485	0.074485	false	0	true	0.476157	{"reuss": 1.712, "voigt": 1.722999999999999, "vrh": 1.717}	{"reuss": 2.268, "voigt": 0.9510000000000001, "vrh": 1.609}	0.143	Cs crystallizes in the tetragonal I4₁/amd space group. Cs is bonded to eight equivalent Cs atoms to form a mixture of distorted corner and edge-sharing CsCs₈ hexagonal bipyramids. There are four shorter (5.11 Å) and four longer (5.44 Å) Cs-Cs bond lengths.	Cs	null
mp-4	P1 3.59481837 3.59482031 3.59481981 109.471 109.471 109.471 Nd 1 -0.00000000 0.00000000 0.00000000	0.115388	0.115388	false	0	true	3.434081	{"reuss": 30.908, "voigt": 30.908, "vrh": 30.908}	{"reuss": 26.687, "voigt": -3.726, "vrh": 11.48}	0.335	Nd is Tungsten structured and crystallizes in the cubic Im̅3m space group. Nd is bonded in a distorted body-centered cubic geometry to eight equivalent Nd atoms. All Nd-Nd bond lengths are 3.59 Å.	Nd	null
mp-1	P1 5.41866063 5.41866088 5.41866011 109.471 109.471 109.471 Cs 1 -0.00000000 -0.00000000 -0.00000000	0.019341	0.019341	false	0	true	0.737911	{"reuss": 1.974, "voigt": 1.974, "vrh": 1.974}	{"reuss": 0.313, "voigt": 0.894, "vrh": 0.604}	0.361	Cs is Tungsten structured and crystallizes in the cubic Im̅3m space group. Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs-Cs bond lengths are 5.42 Å.	Cs	0
mp-2	P1 2.76995006 2.76995133 2.76995044 60 60 60 Pd 1 0.00000000 0.00000000 0.00000000	0	0	true	0	true	4.479596	160.31744384765625	52.90960693359375	0.368	Pd is Copper structured and crystallizes in the cubic Fm̅3m space group. Pd is bonded to twelve equivalent Pd atoms to form a mixture of corner, edge, and face-sharing PdPd₁₂ cuboctahedra. All Pd-Pd bond lengths are 2.77 Å.	Pd	0.000037
mp-7	P1 6.43992909 6.43992998 6.43993009 114.752 114.752 114.752 S 1 0.24492283 0.14077002 0.90933939 S 1 0.90933939 0.24492283 0.14077002 S 1 0.14077002 0.90933939 0.24492283 S 1 0.75507717 0.85922998 0.09066061 S 1 0.09066061 0.75507717 0.85922998 S 1 0.85922998 0.09066061 0.75507717	0.051236	0.051236	false	2.1651	false	0.588461	43.049591064453125	19.577648162841797	0.259	S is alpha Selenium-like structured and crystallizes in the trigonal R̅3 space group. The structure is zero-dimensional and consists of three S clusters. S is bonded in a water-like geometry to two equivalent S atoms. Both S-S bond lengths are 2.06 Å.	S	-0.000001
mp-8	P1 2.76533582 2.76533694 4.47357663 90 90 120 Re 1 0.33333300 0.66666700 0.25000000 Re 1 0.66666700 0.33333300 0.75000000	0.003587	0.003587	false	0	true	7.099294	362.3444519042969	92.4759292602539	0.3	Re is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Re is bonded to twelve equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReRe₁₂ cuboctahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) Re-Re bond lengths.	Re	0.000023
mp-9	P1 3.60906100 3.60906093 3.60906043 60 60 60 Y 1 -0.00000000 0.00000000 0.00000000	0.097818	0.097818	false	0	true	3.260884	42.24817657470703	22.0946044921875	0.255	Y is Copper structured and crystallizes in the cubic Fm̅3m space group. Y is bonded to twelve equivalent Y atoms to form a mixture of corner, edge, and face-sharing YY₁₂ cuboctahedra. All Y-Y bond lengths are 3.61 Å.	Y	0.000028
mp-10	P1 3.82358303 3.82358352 3.82358367 60 60 60 As 1 0.25000000 0.25000000 0.25000000 As 1 0.75000000 0.75000000 0.75000000	0.112397	0.112397	false	0	true	5.532509	{"reuss": 79.731, "voigt": 79.731, "vrh": 79.731}	{"reuss": 25.932, "voigt": 38.829, "vrh": 32.38}	0.321	As is alpha Po structured and crystallizes in the cubic Pm̅3m space group. As is bonded to six equivalent As atoms to form a mixture of corner and edge-sharing AsAs₆ octahedra. The corner-sharing octahedra are not tilted. All As-As bond lengths are 2.70 Å.	As	null
mp-1094120	P1 5.37434300 6.93801069 7.17991642 107.497 108.62 102.625 Nb 1 0.06949000 0.14039300 0.50331600 Nb 1 0.50966700 0.21257300 0.34060600 Nb 1 0.07271900 0.73144100 0.13375600 Nb 1 0.04611200 0.40581600 0.26233800 Nb 1 0.02419300 0.98391800 0.88225500 Nb 1 0.59636800 0.92596700 0.05004100 Nb 1 0.68387200 0.72041400 0.3936...	0.189748	0.189748	false	0	true	4.794354	null	null	null	Nb is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 13-coordinate geometry to thirteen Nb atoms. There are a spread of Nb-Nb bond distances ranging from 2.66-3.45 Å. In the second Nb site, Nb is bonded in ...	Nb	null
mp-1120447	P1 5.38632364 4.99306507 6.88934799 69.4333 109.947 96.5935 Si 1 0.97728030 0.23597232 0.11732634 Si 1 0.79847627 0.55648959 0.73945655 Si 1 0.42168071 0.24498104 0.30961421 Si 1 0.78991518 0.92624781 0.89679295 Si 1 0.76915083 0.55025868 0.24134155 Si 1 0.44468611 0.24907867 0.65381084 Si 1 0.77958068 0.94964987 0.394...	0.37251	0.37251	false	0	true	5.218087	{"reuss": 67.285, "voigt": 68.415, "vrh": 67.85}	{"reuss": 22.182, "voigt": 33.907, "vrh": 28.045}	0.318	Si crystallizes in the triclinic P1 space group. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.31-2.54 Å. In the second Si site, Si is bonded to five Si atoms to form distorted SiSi₅ trigon...	Si	null
mp-1179802	P1 8.97862400 9.41957321 9.98511146 102.415 114.108 92.5374 Rb 1 0.38871500 0.79463000 0.23405700 Rb 1 0.97485000 0.82084300 0.78230100 Rb 1 0.89454900 0.59973900 0.26930500 Rb 1 0.78049500 0.29940100 0.75059500 Rb 1 0.27344600 0.28851100 0.73344000 Rb 1 0.45347200 0.78227000 0.72623800 Rb 1 0.84912800 0.08873100 0.229...	0.053649	0.053649	false	0	true	-0.082821	0.729478657245636	0.466987282037735	null	Rb crystallizes in the triclinic P1 space group. There are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.59-4.90 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. Th...	Rb	0
mp-1180008	P1 4.93060300 5.12218231 7.89917704 90.6274 91.0687 90.1204 O 1 0.42206500 0.72954100 0.49886000 O 1 0.58999800 0.28114100 0.99569400 O 1 0.22671500 0.08587700 0.24392300 O 1 0.77136400 0.91181500 0.75148300 O 1 0.27532200 0.58443900 0.00375600 O 1 0.71712500 0.40813400 0.50042500 O 1 0.08351500 0.21928900 0.74713100 O...	0.419854	0.419854	false	1.2773	false	-3.121461	null	null	null	O₂ is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four O₂ clusters. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.28 Å. In the second O site, O is bonde...	O2	null
mp-1180064	P1 5.16029600 5.24024477 5.89021299 90.2352 90.4968 90.2571 O 1 0.86628100 0.49961800 0.98855000 O 1 0.09488200 0.42641800 0.98089700 O 1 0.37463400 0.98808900 0.51123700 O 1 0.60160700 0.06723900 0.52359600 O 1 0.50098200 0.87089500 0.01488100 O 1 0.42724000 0.09618200 0.01878800 O 1 0.92578700 0.41437400 0.48283400 O...	0.387014	0.387014	false	0.0423	false	-1.547842	null	null	null	O₂ is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two O₂ clusters. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.24 Å. In the second O site, O is bonde...	O2	null
mp-1244913	P1 10.68130827 10.74770351 10.42721568 95.116 86.7744 89.8916 C 1 0.70219600 0.58917100 0.07179900 C 1 0.76746000 0.91667100 0.89816200 C 1 0.52083500 0.60769100 0.76929500 C 1 0.01967200 0.66002200 0.22191700 C 1 0.02039900 0.51671400 0.54386400 C 1 0.11352500 0.53317100 0.44813300 C 1 0.78204300 0.42732500 0.36117000...	0.994253	0.994253	false	0.106	false	2.131824	null	null	null	C crystallizes in the triclinic P1 space group. There are one hundred inequivalent C sites. In the first C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C-C bond distances ranging from 1.40-1.51 Å. In the second C site, C is bonded in a trigonal planar geometry to three C...	C	null
mp-1244924	P1 12.49990441 11.45705503 12.33946894 93.0033 87.9129 88.3271 Ti 1 0.99081943 0.96553572 0.72859043 Ti 1 0.58788243 0.92005664 0.18634622 Ti 1 0.40817869 0.61565645 0.31591571 Ti 1 0.26624178 0.50417370 0.42342374 Ti 1 0.52628855 0.21800845 0.64103139 Ti 1 0.60376805 0.70835337 0.31882142 Ti 1 0.28635457 0.77274941 0....	0.183287	0.183287	false	0	true	5.552079	null	null	null	Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to nine Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.69-3.23 Å. In the second Ti site, Ti is bonded in ...	Ti	null
mp-1244933	P1 12.53983493 12.33642402 12.53708731 77.1586 101.537 106.472 Si 1 0.08752743 0.21920418 0.41840535 Si 1 0.12374435 0.76088472 0.34543906 Si 1 0.69802860 0.27198740 0.37719247 Si 1 0.69986870 0.01795748 0.31896847 Si 1 0.05178415 0.03241105 0.57617957 Si 1 0.27033138 0.50255163 0.34158663 Si 1 0.86658270 0.91392376 0....	0.349291	0.349291	false	0	true	7.144703	null	null	null	Si is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.39-2.68 Å. In the second Si site, Si is ...	Si	null
mp-1244953	P1 12.12531129 12.27628938 12.13442360 99.8869 94.4927 84.9434 Al 1 0.98655635 0.86143319 0.44309900 Al 1 0.41582200 0.06027310 0.38174811 Al 1 0.52175723 0.56726801 0.58961929 Al 1 0.48230284 0.85046373 0.86355175 Al 1 0.85273918 0.26235767 0.89303162 Al 1 0.64768281 0.88831870 0.03483785 Al 1 0.04358234 0.40645438 0....	0.095724	0.095724	false	0	true	7.151615	null	null	null	Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to nine Al atoms. There are a spread of Al-Al bond distances ranging from 2.74-3.07 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Al ato...	Al	null
mp-1244964	P1 10.24840470 10.90326092 10.12338545 85.1459 89.9463 91.1106 C 1 0.88069500 0.10694300 0.22603600 C 1 0.72172400 0.05499200 0.91085600 C 1 0.86916300 0.79983900 0.01025900 C 1 0.92378300 0.82226200 0.12770300 C 1 0.33607400 0.46227600 0.46397600 C 1 0.90216400 0.75481400 0.61664800 C 1 0.73713800 0.59387100 0.6466070...	0.934597	0.934597	false	0.0724	false	2.510756	null	null	null	C crystallizes in the triclinic P1 space group. There are one hundred inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (1.38 Å) and one longer (1.45 Å) C-C bond length. In the second C site, C is bonded in a linear geometry to two C atoms. There i...	C	null
mp-1244971	P1 11.69287432 13.41867354 12.67417055 97.6446 80.6012 82.5571 Si 1 0.89617373 0.56727924 0.24038935 Si 1 0.04272748 0.51778955 0.59892362 Si 1 0.37047316 0.87516718 0.56377512 Si 1 0.62212624 0.45266546 0.21570281 Si 1 0.41547191 0.84404743 0.12301209 Si 1 0.39135441 0.18655944 0.72942823 Si 1 0.86109830 0.65875793 0....	0.316752	0.316752	false	0.0031	false	6.439998	null	null	null	Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.30-2.35 Å. In the second Si site, Si is bonded in a 5-coordinate geometry t...	Si	null
mp-1244987	P1 11.71499034 11.82686821 11.71820401 94.837 93.073 86.617 Zn 1 0.94828505 0.64691382 0.59430312 Zn 1 0.29127390 0.10875728 0.10026425 Zn 1 0.96441145 0.21773521 0.40793514 Zn 1 0.26946624 0.62516613 0.24073374 Zn 1 0.22515427 0.12973642 0.45322361 Zn 1 0.43361617 0.87898816 0.64580411 Zn 1 0.62423240 0.90121675 0.137...	0.058375	0.058375	false	0	true	2.60106	null	null	null	Zn crystallizes in the triclinic P1 space group. There are one hundred inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Zn-Zn bond distances ranging from 2.55-3.00 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn ...	Zn	null
mp-1244990	P1 12.67697625 12.18200854 12.22570930 80.7599 104.326 78.832 Si 1 0.27798844 0.06499344 0.18427782 Si 1 0.18099966 0.64511156 0.43049691 Si 1 0.37995240 0.19412205 0.10897196 Si 1 0.65500346 0.31855935 0.34607659 Si 1 0.80979808 0.54173349 0.02290520 Si 1 0.15276783 0.70156617 0.61483955 Si 1 0.54284012 0.00693368 0.7...	0.366274	0.366274	false	0	true	7.488029	null	null	null	Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to six Si atoms to form distorted SiSi₆ octahedra that share a cornercorner with one SiSi₆ octahedra, corners with four SiSi₄ tetrahedra, a cornercorner with one SiSi₅ trigonal bipyramid, ...	Si	null

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CrystalReasoner-MP

This dataset contains the Materials Project-derived reference table used by CrystalReasoner for crystal-structure generation, property-conditioned prompts, and evaluation. The file is stored as a Parquet export of the project shelve database so it can be downloaded and reconstructed locally.

Files

MP_shelve.parquet: Parquet export of the reference data table.

Dataset Fields

The current Parquet file contains 200290 rows. These columns are from Materials Project:

material_id
structure
energy_above_hull
formation_energy_per_atom
is_stable
band_gap
is_metal
efermi
homogeneous_poisson
description
formula_pretty

and these columns are from our MLIP:

bulk_modulus
shear_modulus
thermal_expansion_300k

The structure column is serialized in the project simple-crystal text format. Some property columns may contain JSON-serialized values or missing values, depending on data availability.

Usage

Download the Parquet file and place it at the expected project path:

from huggingface_hub import hf_hub_download

path = hf_hub_download(
    repo_id="CrystalReasoner/CrystalReasoner-MP",
    repo_type="dataset",
    filename="MP_shelve.parquet",
    local_dir="assets/MP",
)
print(path)

Then recreate the shelve database used by the training and evaluation code:

python scripts/parquet_to_shelve.py

The reconstructed assets/MP/MP_shelve database is used by the training datasets, generation code, and ground-truth evaluation metrics.

License

This dataset is derived from the Materials Project database.

Please refer to the Materials Project Terms of Use: https://next-gen.materialsproject.org/about/terms

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