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) | 9.218 | 11.131 | 19.034 | 90.00 | 117.14 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.218 | 11.131 | 19.034 | 90.00 | 117.14 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.108 | 11.006 | 19.053 | 90.00 | 117.18 | 90.00 | -203996.596 kJ/mol | 0.41% | Download CIF |
| UMA | P21/c (14) | 9.246 | 11.188 | 19.175 | 90.00 | 116.72 | 90.00 | -1053.383 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.218 | 11.131 | 19.034 | 90.00 | 117.14 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.109 | 10.879 | 19.262 | 90.00 | 116.77 | 90.00 | -203996.681 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.207 | 11.195 | 19.205 | 90.00 | 116.25 | 90.00 | -1053.334 eV | 0.35% | 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.