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 | P-1 (2) | 10.420 | 11.759 | 17.288 | 71.45 | 86.81 | 86.95 | - | - | Download CIF |
| MACE | P-1 (2) | 10.417 | 11.732 | 17.243 | 71.52 | 86.78 | 86.90 | -1394.010 eV | 0.10% | Download CIF |
| MACE-OFF | P-1 (2) | 10.224 | 11.562 | 16.949 | 72.35 | 87.45 | 88.03 | -132362.345 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 10.422 | 11.763 | 17.291 | 71.45 | 86.81 | 86.96 | -1388.390 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.483 | 11.553 | 17.121 | 72.11 | 87.98 | 86.66 | -1393.995 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.235 | 11.439 | 16.974 | 72.71 | 88.69 | 87.79 | -132362.368 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.405 | 11.612 | 17.333 | 72.43 | 88.36 | 86.62 | -1388.270 eV | 0.54% | 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.