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) | 7.520 | 20.180 | 14.823 | 90.00 | 105.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.748 | 19.147 | 14.656 | 90.00 | 105.07 | 90.00 | -1443.429 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.300 | 19.637 | 14.531 | 90.00 | 104.39 | 90.00 | -161421.955 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 7.475 | 20.076 | 14.792 | 90.00 | 105.12 | 90.00 | -1434.453 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.918 | 19.128 | 14.282 | 90.00 | 99.43 | 90.00 | -1443.442 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.109 | 19.882 | 14.615 | 90.00 | 104.62 | 90.00 | -161421.692 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.288 | 20.115 | 14.685 | 90.00 | 105.62 | 90.00 | -1434.293 eV | 0.78% | 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.