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 | Pna21 (33) | 21.142 | 4.242 | 10.620 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.360 | 4.225 | 10.206 | 90.00 | 90.00 | 90.00 | -640.225 eV | 0.89% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.795 | 4.182 | 10.325 | 90.00 | 90.00 | 90.00 | -76364.784 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pna21 (33) | 21.155 | 4.244 | 10.627 | 90.00 | 90.00 | 90.00 | -637.987 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.647 | 4.165 | 10.163 | 90.00 | 90.00 | 90.00 | -640.220 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.990 | 4.174 | 10.186 | 90.00 | 90.00 | 90.00 | -76364.780 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.659 | 4.264 | 10.518 | 90.00 | 90.00 | 90.00 | -637.964 eV | 0.65% | 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.