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) | 14.433 | 15.468 | 15.301 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.458 | 14.919 | 15.092 | 90.00 | 90.00 | 90.00 | -2319.404 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 14.002 | 15.157 | 15.083 | 90.00 | 90.00 | 90.00 | -232772.283 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 14.435 | 15.469 | 15.305 | 90.00 | 90.00 | 90.00 | -2309.250 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.234 | 15.195 | 14.361 | 90.00 | 90.00 | 90.00 | -2321.307 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.952 | 15.226 | 15.211 | 90.00 | 90.00 | 90.00 | -232769.711 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.622 | 15.107 | 15.418 | 90.00 | 90.00 | 90.00 | -2307.695 eV | 0.74% | 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.