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) | 6.676 | 17.627 | 14.588 | 90.00 | 92.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.241 | 17.583 | 14.195 | 90.00 | 90.64 | 90.00 | -1101.362 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 6.541 | 17.603 | 14.442 | 90.00 | 92.89 | 90.00 | -108478.443 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 6.603 | 17.612 | 14.547 | 90.00 | 92.18 | 90.00 | -1094.265 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.463 | 17.217 | 14.182 | 90.00 | 90.12 | 90.00 | -1101.137 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.399 | 17.385 | 14.608 | 90.00 | 94.46 | 90.00 | -108478.538 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.489 | 17.256 | 14.978 | 90.00 | 92.98 | 90.00 | -1094.251 eV | 1.32% | 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.