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) | 9.218 | 12.468 | 14.531 | 84.35 | 81.00 | 81.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.084 | 12.005 | 14.730 | 84.25 | 81.70 | 82.01 | -1103.492 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 9.115 | 12.295 | 14.180 | 84.28 | 81.06 | 81.48 | -134969.818 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 9.183 | 12.439 | 14.479 | 84.28 | 81.08 | 81.98 | -1101.181 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.060 | 12.162 | 14.472 | 84.45 | 82.61 | 82.07 | -1103.460 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.172 | 12.304 | 13.999 | 84.13 | 81.12 | 81.62 | -134969.821 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.311 | 12.334 | 14.190 | 84.17 | 81.38 | 82.31 | -1101.125 eV | 0.82% | 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.