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) | 5.705 | 8.203 | 23.274 | 90.00 | 104.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.640 | 8.198 | 22.999 | 90.00 | 104.00 | 90.00 | -711.268 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 5.625 | 8.455 | 23.285 | 90.00 | 101.85 | 90.00 | -102661.365 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 5.718 | 8.286 | 23.356 | 90.00 | 104.03 | 90.00 | -708.887 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.581 | 8.331 | 22.604 | 90.00 | 101.32 | 90.00 | -711.183 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.696 | 8.612 | 21.458 | 90.00 | 96.19 | 90.00 | -102661.489 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.695 | 8.751 | 21.532 | 90.00 | 97.69 | 90.00 | -708.681 eV | 2.98% | 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.