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) | 8.292 | 10.836 | 18.695 | 90.00 | 115.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.204 | 10.817 | 18.253 | 90.00 | 116.69 | 90.00 | -989.680 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 8.056 | 10.839 | 18.571 | 90.00 | 114.76 | 90.00 | -127870.649 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.295 | 10.843 | 18.699 | 90.00 | 115.40 | 90.00 | -986.269 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.175 | 10.876 | 18.351 | 90.00 | 116.41 | 90.00 | -989.650 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.144 | 10.805 | 18.440 | 90.00 | 114.87 | 90.00 | -127870.666 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.381 | 10.984 | 18.599 | 90.00 | 114.89 | 90.00 | -986.147 eV | 0.54% | 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.