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) | 12.160 | 12.154 | 24.347 | 90.00 | 96.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.981 | 11.999 | 24.471 | 90.00 | 97.60 | 90.00 | -2362.382 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 11.952 | 12.040 | 23.990 | 90.00 | 96.85 | 90.00 | -233167.289 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 12.130 | 12.135 | 24.307 | 90.00 | 96.81 | 90.00 | -2356.490 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.787 | 12.276 | 24.577 | 90.00 | 97.04 | 90.00 | -2362.162 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.749 | 12.172 | 24.101 | 90.00 | 97.03 | 90.00 | -233167.037 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.865 | 12.276 | 24.579 | 90.00 | 97.53 | 90.00 | -2356.138 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.