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 | P-1 (2) | 11.260 | 11.386 | 13.903 | 88.10 | 78.95 | 79.63 | - | - | Download CIF |
| MACE | P-1 (2) | 10.935 | 11.221 | 13.672 | 88.23 | 77.60 | 77.40 | -1097.555 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 11.151 | 11.203 | 13.652 | 78.30 | 87.69 | 80.29 | -130948.741 kJ/mol | 2.51% | Download CIF |
| UMA Best | P-1 (2) | 11.250 | 11.289 | 13.765 | 87.82 | 78.66 | 79.93 | -1093.157 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.136 | 11.187 | 13.560 | 87.80 | 79.29 | 79.28 | -1097.330 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.057 | 11.154 | 13.525 | 78.42 | 87.37 | 79.11 | -130948.837 kJ/mol | 2.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.256 | 11.278 | 13.660 | 79.23 | 86.96 | 79.06 | -1093.119 eV | 2.07% | 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.