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) | 4.042 | 11.696 | 23.485 | 90.00 | 91.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.054 | 11.873 | 22.313 | 90.00 | 90.85 | 90.00 | -708.228 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 3.950 | 11.583 | 23.279 | 90.00 | 92.90 | 90.00 | -99066.797 kJ/mol | 0.84% | Download CIF |
| UMA | P21/c (14) | 4.196 | 11.750 | 23.080 | 90.00 | 92.88 | 90.00 | -705.142 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.024 | 11.035 | 23.145 | 90.00 | 93.39 | 90.00 | -710.011 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.808 | 11.721 | 23.140 | 90.00 | 92.36 | 90.00 | -99069.814 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 4.061 | 11.720 | 22.896 | 90.00 | 92.24 | 90.00 | -707.810 eV | 0.63% | 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.