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) | 15.905 | 9.462 | 8.288 | 90.00 | 94.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.657 | 10.129 | 7.196 | 90.00 | 96.35 | 90.00 | -768.094 eV | 3.85% | Download CIF |
| MACE-OFF | P21/c (14) | 15.850 | 9.362 | 7.909 | 90.00 | 95.73 | 90.00 | -129538.502 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 15.907 | 9.684 | 8.082 | 90.00 | 94.50 | 90.00 | -762.993 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.546 | 10.145 | 7.215 | 90.00 | 98.54 | 90.00 | -768.118 eV | 4.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.797 | 9.517 | 7.787 | 90.00 | 94.74 | 90.00 | -129538.338 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.905 | 9.727 | 8.021 | 90.00 | 93.66 | 90.00 | -762.626 eV | 1.03% | 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.