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) | 8.095 | 15.939 | 13.060 | 90.00 | 126.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.836 | 16.190 | 12.604 | 90.00 | 126.59 | 90.00 | -792.820 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.216 | 16.190 | 13.209 | 90.00 | 126.97 | 90.00 | -173856.974 kJ/mol | 0.74% | Download CIF |
| UMA | P21/c (14) | 8.264 | 16.240 | 13.299 | 90.00 | 126.74 | 90.00 | -785.141 eV | 0.98% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 7.985 | 15.995 | 12.938 | 90.00 | 127.56 | 90.00 | -792.651 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.404 | 15.889 | 13.505 | 90.00 | 127.50 | 90.00 | -173856.942 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.545 | 15.901 | 13.645 | 90.00 | 128.47 | 90.00 | -785.054 eV | 1.89% | 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.