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) | 7.211 | 23.167 | 15.120 | 90.00 | 110.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.287 | 22.865 | 14.948 | 90.00 | 110.84 | 90.00 | -1587.331 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.943 | 22.760 | 14.936 | 90.00 | 109.12 | 90.00 | -178622.797 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 7.212 | 23.174 | 15.124 | 90.00 | 110.19 | 90.00 | -1580.409 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.413 | 22.657 | 14.874 | 90.00 | 110.94 | 90.00 | -1587.352 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.964 | 22.730 | 14.861 | 90.00 | 108.38 | 90.00 | -178622.793 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.224 | 23.203 | 15.088 | 90.00 | 109.81 | 90.00 | -1580.227 eV | 0.13% | 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.