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 | P-1 (2) | 7.470 | 10.609 | 14.071 | 92.59 | 101.14 | 91.65 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.412 | 10.308 | 13.559 | 94.31 | 101.95 | 91.50 | -711.689 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.884 | 10.967 | 11.303 | 83.86 | 75.43 | 85.66 | -79869.445 kJ/mol | 8.89% | Download CIF |
| UMA | P-1 (2) | 7.464 | 10.558 | 13.840 | 87.13 | 78.76 | 89.93 | -708.087 eV | 3.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.295 | 10.241 | 13.752 | 93.81 | 100.64 | 90.19 | -711.574 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.305 | 10.120 | 13.733 | 93.34 | 99.70 | 90.05 | -80651.607 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.421 | 10.571 | 13.912 | 87.29 | 79.26 | 89.54 | -708.145 eV | 3.07% | 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.