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) | 6.351 | 20.982 | 14.193 | 90.00 | 95.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.328 | 20.843 | 14.142 | 90.00 | 95.69 | 90.00 | -1277.269 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.245 | 20.252 | 14.037 | 90.00 | 96.87 | 90.00 | -127122.676 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.353 | 20.987 | 14.196 | 90.00 | 95.63 | 90.00 | -1273.361 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.294 | 20.331 | 14.321 | 90.00 | 96.82 | 90.00 | -1277.252 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.263 | 20.108 | 14.259 | 90.00 | 97.66 | 90.00 | -127122.627 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.352 | 20.507 | 14.365 | 90.00 | 97.57 | 90.00 | -1273.292 eV | 0.76% | 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.