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) | 11.861 | 14.277 | 10.975 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.259 | 13.635 | 11.185 | 90.00 | 94.22 | 90.00 | -1177.148 eV | 2.22% | Download CIF |
| MACE-OFF | P21/c (14) | 11.640 | 14.174 | 10.654 | 90.00 | 97.78 | 90.00 | -115056.118 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 11.831 | 14.244 | 10.809 | 90.00 | 97.19 | 90.00 | -1170.151 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.287 | 13.532 | 11.278 | 90.00 | 95.35 | 90.00 | -1177.127 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.839 | 14.207 | 10.606 | 90.00 | 100.70 | 90.00 | -115056.153 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.049 | 14.338 | 10.724 | 90.00 | 100.07 | 90.00 | -1170.153 eV | 0.95% | 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.