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) | 9.083 | 11.395 | 15.490 | 90.00 | 116.13 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.083 | 11.395 | 15.490 | 90.00 | 116.13 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.987 | 11.335 | 15.415 | 90.00 | 116.00 | 90.00 | -173240.255 kJ/mol | 0.36% | Download CIF |
| UMA | P21/c (14) | 9.158 | 11.487 | 15.640 | 90.00 | 116.36 | 90.00 | -917.993 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.525 | 11.312 | 15.290 | 90.00 | 118.14 | 90.00 | -920.200 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.055 | 11.276 | 15.432 | 90.00 | 116.43 | 90.00 | -173240.244 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.579 | 11.436 | 15.884 | 90.00 | 119.18 | 90.00 | -917.592 eV | 1.67% | 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.