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 | P43212 (96) | 8.194 | 8.194 | 72.014 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 8.088 | 8.088 | 67.254 | 90.00 | 90.00 | 90.00 | -3326.778 eV | 1.53% | Download CIF |
| MACE-OFF | P43212 (96) | 8.134 | 8.134 | 71.946 | 90.00 | 90.00 | 90.00 | -370962.014 kJ/mol | 0.26% | Download CIF |
| UMA Best | P43212 (96) | 8.195 | 8.195 | 72.030 | 90.00 | 90.00 | 90.00 | -3304.976 eV | 0.01% | Download CIF |
| GAFF+MACE | P43212 (96) | 8.052 | 8.052 | 71.698 | 90.00 | 90.00 | 90.00 | -3326.203 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 8.102 | 8.102 | 73.400 | 90.00 | 90.00 | 90.00 | -370961.616 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P43212 (96) | 8.183 | 8.183 | 73.646 | 90.00 | 90.00 | 90.00 | -3304.450 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.