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 | P21/c (14) | 17.259 | 12.659 | 18.269 | 90.00 | 115.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.638 | 12.046 | 17.627 | 90.00 | 116.49 | 90.00 | -2314.123 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 17.026 | 12.436 | 18.030 | 90.00 | 115.56 | 90.00 | -277964.536 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 17.200 | 12.584 | 18.227 | 90.00 | 115.81 | 90.00 | -2289.524 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.467 | 12.267 | 17.254 | 90.00 | 115.14 | 90.00 | -2314.008 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.833 | 12.614 | 17.347 | 90.00 | 114.30 | 90.00 | -277964.444 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.020 | 12.644 | 18.160 | 90.00 | 116.01 | 90.00 | -2289.428 eV | 0.37% | 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.