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) | 10.294 | 10.703 | 12.376 | 69.31 | 79.59 | 66.46 | - | - | Download CIF |
| MACE | P-1 (2) | 10.187 | 10.444 | 11.996 | 70.23 | 79.71 | 66.99 | -750.193 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 9.926 | 10.287 | 12.247 | 69.77 | 78.93 | 67.01 | -73125.791 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 10.256 | 10.642 | 12.347 | 69.31 | 79.49 | 66.55 | -746.415 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.871 | 10.429 | 12.281 | 70.18 | 79.54 | 69.55 | -750.006 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.703 | 10.258 | 12.302 | 70.51 | 79.02 | 69.06 | -73125.680 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.790 | 10.511 | 12.486 | 70.30 | 80.12 | 69.86 | -746.249 eV | 1.72% | 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.