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 (4) | 12.340 | 7.529 | 19.157 | 90.00 | 95.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.147 | 7.417 | 19.121 | 90.00 | 94.71 | 90.00 | -1177.160 eV | 0.57% | Download CIF |
| MACE-OFF | P21 (4) | 11.759 | 7.411 | 18.997 | 90.00 | 94.57 | 90.00 | -137109.298 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 12.309 | 7.454 | 19.184 | 90.00 | 94.83 | 90.00 | -1172.864 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 12.074 | 7.306 | 19.254 | 90.00 | 94.38 | 90.00 | -1177.098 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.693 | 7.374 | 19.185 | 90.00 | 95.70 | 90.00 | -137109.335 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 12.327 | 7.399 | 19.427 | 90.00 | 95.43 | 90.00 | -1172.875 eV | 0.58% | 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.