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) | 5.021 | 12.437 | 18.114 | 83.67 | 85.26 | 89.80 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.019 | 12.425 | 18.060 | 84.00 | 84.65 | 89.46 | -805.602 eV | 0.19% | Download CIF |
| MACE-OFF | P-1 (2) | 4.927 | 12.315 | 17.745 | 83.90 | 85.98 | 90.00 | -90425.240 kJ/mol | 0.92% | Download CIF |
| UMA | P-1 (2) | 5.054 | 12.511 | 18.180 | 83.74 | 85.18 | 89.82 | -803.851 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.198 | 12.180 | 17.976 | 92.93 | 96.31 | 90.89 | -805.544 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.948 | 12.247 | 17.894 | 85.28 | 82.58 | 88.99 | -90425.157 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.201 | 12.259 | 18.160 | 93.00 | 96.33 | 90.22 | -803.766 eV | 2.81% | 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.