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 | Pbca (61) | 7.474 | 12.813 | 24.529 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.427 | 12.695 | 23.755 | 90.00 | 90.00 | 90.00 | -1493.152 eV | 0.78% | Download CIF |
| MACE-OFF | Pbca (61) | 7.261 | 12.509 | 24.079 | 90.00 | 90.00 | 90.00 | -190309.703 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 7.401 | 12.793 | 24.358 | 90.00 | 90.00 | 90.00 | -1489.541 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.309 | 12.374 | 25.228 | 90.00 | 90.00 | 90.00 | -1492.994 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.342 | 11.526 | 24.962 | 90.00 | 90.00 | 90.00 | -190309.887 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.491 | 11.775 | 25.447 | 90.00 | 90.00 | 90.00 | -1489.211 eV | 2.01% | 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.