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) | 10.039 | 13.245 | 14.631 | 90.00 | 132.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.328 | 13.003 | 14.310 | 90.00 | 132.98 | 90.00 | -913.647 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 9.704 | 13.151 | 13.560 | 90.00 | 131.52 | 90.00 | -101149.406 kJ/mol | 1.99% | Download CIF |
| UMA Best | P21/c (14) | 10.042 | 13.252 | 14.642 | 90.00 | 132.53 | 90.00 | -911.306 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.463 | 12.700 | 14.464 | 90.00 | 131.80 | 90.00 | -913.428 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.657 | 12.704 | 14.262 | 90.00 | 131.89 | 90.00 | -101149.239 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.024 | 12.687 | 14.570 | 90.00 | 131.52 | 90.00 | -911.248 eV | 0.89% | 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.