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 | Pc (7) | 8.479 | 6.774 | 10.272 | 90.00 | 93.82 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.362 | 6.759 | 10.413 | 90.00 | 100.30 | 90.00 | -376.970 eV | 1.10% | Download CIF |
| MACE-OFF | Pc (7) | 7.725 | 7.279 | 10.610 | 90.00 | 97.01 | 90.00 | -61611.158 kJ/mol | 3.57% | Download CIF |
| UMA | Pc (7) | 8.643 | 6.961 | 10.906 | 90.00 | 95.14 | 90.00 | -373.352 eV | 1.93% | Download CIF |
| GAFF+MACE | Pc (7) | 7.668 | 6.994 | 10.645 | 90.00 | 97.49 | 90.00 | -377.303 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.241 | 6.898 | 9.952 | 90.00 | 91.66 | 90.00 | -61611.183 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | Pc (7) | 8.634 | 6.860 | 10.365 | 90.00 | 91.88 | 90.00 | -373.706 eV | 0.85% | 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.