HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 12.705 | 21.662 | 8.123 | 90.00 | 101.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.384 | 22.431 | 7.317 | 90.00 | 103.05 | 90.00 | -1441.847 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 12.656 | 21.656 | 7.721 | 90.00 | 102.90 | 90.00 | -165302.157 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 12.710 | 21.655 | 8.113 | 90.00 | 101.04 | 90.00 | -1437.670 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.991 | 22.201 | 7.781 | 90.00 | 108.37 | 90.00 | -1441.384 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.192 | 22.057 | 7.842 | 90.00 | 103.87 | 90.00 | -165302.115 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.440 | 21.962 | 8.223 | 90.00 | 101.98 | 90.00 | -1437.429 eV | 0.87% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.