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) | 7.155 | 13.394 | 18.649 | 90.00 | 100.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.006 | 13.246 | 18.430 | 90.00 | 100.73 | 90.00 | -1141.598 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.978 | 13.167 | 17.867 | 90.00 | 98.60 | 90.00 | -122987.971 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 7.157 | 13.399 | 18.654 | 90.00 | 100.20 | 90.00 | -1135.920 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.977 | 13.269 | 18.403 | 90.00 | 100.28 | 90.00 | -1141.574 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.026 | 13.151 | 17.798 | 90.00 | 96.02 | 90.00 | -122987.886 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.130 | 13.326 | 18.189 | 90.00 | 96.81 | 90.00 | -1135.883 eV | 0.87% | 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.