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 (4) | 12.851 | 8.332 | 14.701 | 90.00 | 111.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.473 | 8.200 | 14.303 | 90.00 | 112.72 | 90.00 | -998.319 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 12.724 | 8.235 | 14.372 | 90.00 | 112.54 | 90.00 | -95190.121 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 12.846 | 8.328 | 14.686 | 90.00 | 111.78 | 90.00 | -993.852 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 12.572 | 8.341 | 13.988 | 90.00 | 111.12 | 90.00 | -998.117 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.758 | 8.423 | 14.215 | 90.00 | 112.24 | 90.00 | -95190.024 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21 (4) | 12.790 | 8.469 | 14.324 | 90.00 | 112.00 | 90.00 | -993.790 eV | 0.81% | 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.