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) | 7.690 | 15.734 | 13.204 | 90.00 | 120.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.712 | 15.440 | 13.132 | 90.00 | 120.73 | 90.00 | -902.161 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.500 | 15.597 | 12.684 | 90.00 | 121.21 | 90.00 | -123983.352 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 7.692 | 15.741 | 13.207 | 90.00 | 120.68 | 90.00 | -897.161 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.118 | 15.306 | 13.273 | 90.00 | 124.14 | 90.00 | -902.265 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.565 | 15.715 | 12.639 | 90.00 | 122.16 | 90.00 | -123983.352 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.771 | 16.101 | 13.022 | 90.00 | 123.37 | 90.00 | -897.146 eV | 1.04% | 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.