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 | P-1 (2) | 6.975 | 7.704 | 10.850 | 73.88 | 72.98 | 72.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.486 | 7.929 | 10.431 | 71.76 | 77.46 | 64.46 | -367.713 eV | 3.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.949 | 7.576 | 10.681 | 74.18 | 73.47 | 71.97 | -45495.174 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 7.027 | 7.706 | 10.861 | 73.84 | 72.99 | 72.23 | -366.400 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.033 | 8.111 | 10.324 | 71.14 | 72.28 | 71.92 | -367.970 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.055 | 7.698 | 10.567 | 74.08 | 73.62 | 66.74 | -45495.172 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.295 | 7.731 | 10.678 | 93.84 | 107.50 | 109.64 | -366.384 eV | 9.59% | 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.