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) | 3.859 | 20.329 | 14.139 | 90.00 | 105.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.792 | 19.911 | 14.188 | 90.00 | 105.46 | 90.00 | -713.146 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 3.713 | 19.601 | 14.189 | 90.00 | 105.02 | 90.00 | -84668.053 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 3.862 | 20.287 | 14.157 | 90.00 | 105.32 | 90.00 | -710.905 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.738 | 19.995 | 14.093 | 90.00 | 104.46 | 90.00 | -713.142 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.745 | 19.518 | 14.137 | 90.00 | 105.14 | 90.00 | -84668.051 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.870 | 19.911 | 13.757 | 90.00 | 103.88 | 90.00 | -710.890 eV | 0.98% | 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.