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 | C2/c (15) | 20.980 | 5.030 | 12.850 | 90.00 | 97.20 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 20.968 | 5.024 | 12.842 | 90.00 | 97.12 | 90.00 | -929.331 eV | 0.05% | Download CIF |
| MACE-OFF | C2/c (15) | 20.921 | 5.023 | 12.810 | 90.00 | 97.01 | 90.00 | -136230.943 kJ/mol | 0.14% | Download CIF |
| UMA | C2/c (15) | 21.010 | 5.042 | 12.891 | 90.00 | 97.26 | 90.00 | -926.244 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.399 | 4.924 | 12.823 | 90.00 | 96.71 | 90.00 | -929.358 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.209 | 5.364 | 12.040 | 90.00 | 90.33 | 90.00 | -136231.051 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.308 | 5.158 | 13.091 | 90.00 | 98.90 | 90.00 | -926.254 eV | 1.43% | 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.