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) | 3.860 | 11.650 | 13.240 | 90.00 | 95.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.026 | 12.300 | 13.388 | 90.00 | 101.76 | 90.00 | -256.596 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 3.616 | 11.536 | 14.288 | 90.00 | 93.81 | 90.00 | -47211.073 kJ/mol | 2.70% | Download CIF |
| UMA Best | P21/c (14) | 3.869 | 11.639 | 13.226 | 90.00 | 95.87 | 90.00 | -369.582 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.636 | 12.319 | 12.401 | 90.00 | 94.19 | 90.00 | -371.598 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.062 | 9.998 | 14.428 | 90.00 | 98.82 | 90.00 | -47573.442 kJ/mol | 5.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.898 | 11.685 | 13.207 | 90.00 | 95.52 | 90.00 | -369.570 eV | 0.26% | 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.