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) | 13.593 | 10.457 | 9.501 | 90.00 | 92.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.016 | 10.359 | 9.409 | 90.00 | 90.38 | 90.00 | -942.921 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 13.374 | 9.984 | 9.097 | 90.00 | 90.71 | 90.00 | -91901.969 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 13.596 | 10.458 | 9.504 | 90.00 | 92.04 | 90.00 | -939.577 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.442 | 10.077 | 9.341 | 90.00 | 91.60 | 90.00 | -942.756 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.663 | 9.792 | 9.210 | 90.00 | 90.58 | 90.00 | -91901.982 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.719 | 10.199 | 9.424 | 90.00 | 90.03 | 90.00 | -939.461 eV | 0.89% | 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.