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) | 11.787 | 10.388 | 12.481 | 90.00 | 102.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.729 | 10.550 | 11.463 | 90.00 | 105.20 | 90.00 | -973.570 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.635 | 10.167 | 12.104 | 90.00 | 102.70 | 90.00 | -79777.873 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.784 | 10.323 | 12.325 | 90.00 | 102.18 | 90.00 | -970.942 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.974 | 11.535 | 11.933 | 90.00 | 98.37 | 90.00 | -973.718 eV | 5.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.191 | 11.154 | 12.154 | 90.00 | 97.23 | 90.00 | -79776.797 kJ/mol | 4.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.268 | 11.510 | 12.316 | 90.00 | 97.06 | 90.00 | -969.900 eV | 4.65% | 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.