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) | 15.394 | 7.305 | 22.494 | 90.00 | 131.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.390 | 7.239 | 22.260 | 90.00 | 131.70 | 90.00 | -1244.127 eV | 0.34% | Download CIF |
| MACE-OFF Best | P21/c (14) | 15.317 | 7.278 | 22.418 | 90.00 | 131.68 | 90.00 | -176759.053 kJ/mol | 0.21% | Download CIF |
| UMA | P21/c (14) | 15.509 | 7.386 | 22.687 | 90.00 | 131.54 | 90.00 | -1240.694 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.552 | 7.178 | 22.158 | 90.00 | 132.15 | 90.00 | -1244.118 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.172 | 7.378 | 22.044 | 90.00 | 131.25 | 90.00 | -176759.053 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.472 | 7.521 | 22.576 | 90.00 | 131.06 | 90.00 | -1240.408 eV | 0.69% | 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.