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) | 6.286 | 16.633 | 20.801 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.466 | 17.020 | 21.183 | 90.00 | 99.30 | 90.00 | -1269.539 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.204 | 16.966 | 21.096 | 90.00 | 94.77 | 90.00 | -276204.108 kJ/mol | 1.20% | Download CIF |
| UMA | P21/c (14) | 6.449 | 16.997 | 21.283 | 90.00 | 99.05 | 90.00 | -1273.136 eV | 1.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.144 | 15.812 | 22.323 | 90.00 | 98.41 | 90.00 | -1266.216 eV | 4.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.967 | 14.604 | 24.892 | 90.00 | 93.27 | 90.00 | -276200.625 kJ/mol | 6.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.307 | 16.458 | 23.351 | 90.00 | 95.80 | 90.00 | -1272.076 eV | 2.59% | 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.