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) | 12.214 | 10.250 | 17.495 | 90.00 | 111.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.084 | 10.178 | 17.307 | 90.00 | 111.25 | 90.00 | -1354.487 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 12.116 | 10.079 | 17.244 | 90.00 | 112.06 | 90.00 | -161035.524 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 12.219 | 10.253 | 17.500 | 90.00 | 111.18 | 90.00 | -1352.657 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.115 | 10.220 | 17.049 | 90.00 | 111.52 | 90.00 | -1354.478 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.277 | 10.199 | 16.843 | 90.00 | 110.78 | 90.00 | -161035.456 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.240 | 10.570 | 16.831 | 90.00 | 111.11 | 90.00 | -1352.091 eV | 1.19% | 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.