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) | 9.437 | 15.849 | 12.141 | 90.00 | 105.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.458 | 15.074 | 11.919 | 90.00 | 106.18 | 90.00 | -1190.248 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.245 | 15.430 | 11.886 | 90.00 | 105.89 | 90.00 | -125002.267 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.422 | 15.737 | 12.063 | 90.00 | 105.18 | 90.00 | -1184.415 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.456 | 15.114 | 11.901 | 90.00 | 106.86 | 90.00 | -1190.233 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.245 | 15.461 | 11.861 | 90.00 | 106.73 | 90.00 | -125002.263 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.369 | 15.685 | 11.973 | 90.00 | 105.78 | 90.00 | -1184.405 eV | 0.58% | 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.