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) | 8.771 | 23.279 | 9.361 | 90.00 | 105.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.171 | 23.139 | 9.873 | 90.00 | 104.96 | 90.00 | -1320.729 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.668 | 22.938 | 8.930 | 90.00 | 105.83 | 90.00 | -115151.294 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.773 | 23.288 | 9.363 | 90.00 | 105.02 | 90.00 | -1318.201 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.923 | 22.938 | 9.361 | 90.00 | 108.62 | 90.00 | -1319.987 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.938 | 22.891 | 8.831 | 90.00 | 107.03 | 90.00 | -115151.193 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.153 | 23.030 | 9.202 | 90.00 | 107.85 | 90.00 | -1318.048 eV | 1.45% | 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.