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) | 10.397 | 9.321 | 15.599 | 90.00 | 90.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.149 | 9.285 | 15.252 | 90.00 | 91.71 | 90.00 | -1001.314 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.244 | 9.099 | 15.151 | 90.00 | 90.79 | 90.00 | -124389.091 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.351 | 9.248 | 15.541 | 90.00 | 90.56 | 90.00 | -998.916 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.338 | 9.291 | 14.771 | 90.00 | 91.58 | 90.00 | -1001.285 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.379 | 8.959 | 14.805 | 90.00 | 90.08 | 90.00 | -124389.073 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.524 | 9.283 | 15.046 | 90.00 | 90.51 | 90.00 | -998.810 eV | 0.87% | 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.