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) | 8.073 | 8.486 | 11.004 | 97.00 | 93.08 | 109.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.874 | 8.700 | 10.842 | 94.97 | 91.55 | 110.12 | -463.588 eV | 1.46% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.034 | 8.480 | 10.967 | 96.90 | 93.41 | 110.01 | -66744.225 kJ/mol | 0.23% | Download CIF |
| UMA | P-1 (2) | 8.113 | 8.547 | 11.075 | 96.89 | 92.99 | 109.62 | -463.204 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.680 | 7.858 | 11.944 | 88.19 | 88.82 | 72.26 | -463.602 eV | 8.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.229 | 8.872 | 10.263 | 99.12 | 92.38 | 107.46 | -66744.129 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.048 | 8.254 | 11.409 | 88.74 | 83.67 | 77.00 | -463.063 eV | 5.77% | 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.