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) | 13.574 | 15.623 | 16.701 | 90.00 | 113.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.792 | 15.412 | 16.607 | 90.00 | 112.20 | 90.00 | -2247.582 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 13.135 | 15.647 | 16.738 | 90.00 | 114.77 | 90.00 | -254408.105 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 13.577 | 15.628 | 16.705 | 90.00 | 113.49 | 90.00 | -2238.771 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.642 | 15.342 | 16.711 | 90.00 | 110.80 | 90.00 | -2247.705 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.174 | 15.862 | 16.558 | 90.00 | 114.08 | 90.00 | -254407.911 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.501 | 15.564 | 16.782 | 90.00 | 111.52 | 90.00 | -2238.421 eV | 0.42% | 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.