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) | 11.754 | 36.287 | 7.399 | 90.00 | 106.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.596 | 35.587 | 7.184 | 90.00 | 106.86 | 90.00 | -2035.850 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 11.433 | 35.439 | 7.163 | 90.00 | 105.20 | 90.00 | -206994.249 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 11.693 | 36.140 | 7.339 | 90.00 | 105.86 | 90.00 | -2023.828 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.665 | 35.428 | 7.246 | 90.00 | 106.40 | 90.00 | -2035.116 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.442 | 34.974 | 7.163 | 90.00 | 106.23 | 90.00 | -206994.316 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.777 | 35.656 | 7.360 | 90.00 | 106.91 | 90.00 | -2023.794 eV | 0.46% | 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.