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) | 6.697 | 19.637 | 14.456 | 90.00 | 105.84 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.697 | 19.637 | 14.456 | 90.00 | 105.84 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.532 | 19.286 | 14.061 | 90.00 | 106.55 | 90.00 | -118910.478 kJ/mol | 1.23% | Download CIF |
| UMA | P21/c (14) | 6.699 | 19.644 | 14.458 | 90.00 | 105.85 | 90.00 | -1264.855 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.697 | 19.637 | 14.456 | 90.00 | 105.84 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.516 | 19.032 | 14.460 | 90.00 | 106.10 | 90.00 | -118910.139 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.612 | 19.591 | 14.620 | 90.00 | 106.18 | 90.00 | -1264.604 eV | 0.47% | 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.