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) | 6.195 | 9.278 | 9.776 | 90.00 | 91.99 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.195 | 9.278 | 9.776 | 90.00 | 91.99 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.174 | 9.179 | 9.772 | 90.00 | 91.70 | 90.00 | -62441.350 kJ/mol | 0.27% | Download CIF |
| UMA | P21/c (14) | 6.356 | 9.512 | 9.765 | 90.00 | 91.85 | 90.00 | -364.104 eV | 0.89% | Download CIF |
| GAFF+MACE | P21 (4) | 6.072 | 9.993 | 9.830 | 90.00 | 92.17 | 90.00 | -362.053 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.101 | 9.452 | 9.843 | 90.00 | 92.56 | 90.00 | -62441.274 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21 (4) | 6.337 | 9.654 | 9.807 | 90.00 | 93.17 | 90.00 | -364.054 eV | 1.22% | 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.