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) | 12.279 | 8.152 | 12.447 | 90.00 | 117.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.924 | 7.923 | 12.905 | 90.00 | 114.83 | 90.00 | -741.148 eV | 3.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.856 | 8.102 | 12.059 | 90.00 | 117.80 | 90.00 | -81199.949 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 12.285 | 8.158 | 12.450 | 90.00 | 117.84 | 90.00 | -736.179 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.923 | 7.924 | 12.898 | 90.00 | 114.84 | 90.00 | -741.148 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.891 | 8.096 | 11.978 | 90.00 | 117.30 | 90.00 | -81199.938 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.295 | 8.109 | 12.012 | 90.00 | 116.46 | 90.00 | -736.078 eV | 0.82% | 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.