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 | P1 (1) | 6.182 | 8.200 | 19.230 | 97.38 | 96.56 | 108.83 | - | - | Download CIF |
| MACE | P1 (1) | 6.387 | 8.368 | 19.135 | 97.88 | 96.43 | 111.38 | -317.896 eV | 1.27% | Download CIF |
| MACE-OFF | P1 (1) | 6.020 | 8.057 | 18.981 | 98.54 | 96.01 | 109.05 | -31883.761 kJ/mol | 1.12% | Download CIF |
| UMA Best | P1 (1) | 6.170 | 8.193 | 19.226 | 97.39 | 96.66 | 108.73 | -316.247 eV | 0.07% | Download CIF |
| GAFF+MACE | P1 (1) | 5.995 | 7.756 | 11.653 | 85.45 | 77.72 | 70.95 | -318.561 eV | 14.33% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.929 | 7.445 | 11.355 | 87.10 | 79.53 | 74.08 | -31884.014 kJ/mol | 14.79% | Download CIF |
| GAFF+UMA | P1 (1) | 5.881 | 7.258 | 11.435 | 97.29 | 91.56 | 101.59 | -316.587 eV | 10.62% | 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.