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) | 11.316 | 10.206 | 14.124 | 90.00 | 126.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.054 | 10.538 | 14.197 | 90.00 | 129.75 | 90.00 | -888.901 eV | 1.36% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.239 | 10.151 | 13.865 | 90.00 | 126.02 | 90.00 | -129084.942 kJ/mol | 0.51% | Download CIF |
| UMA | P21/c (14) | 11.506 | 10.308 | 14.164 | 90.00 | 126.54 | 90.00 | -881.807 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.312 | 10.300 | 13.293 | 90.00 | 125.71 | 90.00 | -887.981 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.179 | 10.240 | 13.632 | 90.00 | 125.88 | 90.00 | -129084.792 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.385 | 10.575 | 13.781 | 90.00 | 126.00 | 90.00 | -881.451 eV | 1.11% | 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.