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 | P212121 (19) | 10.044 | 14.275 | 17.899 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 10.025 | 14.216 | 17.824 | 90.00 | 90.00 | 90.00 | -1678.376 eV | 0.17% | Download CIF |
| MACE-OFF | P212121 (19) | 9.876 | 13.737 | 17.380 | 90.00 | 90.00 | 90.00 | -178709.288 kJ/mol | 1.39% | Download CIF |
| UMA | P212121 (19) | 10.053 | 14.070 | 17.877 | 90.00 | 90.00 | 90.00 | -1676.329 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.977 | 14.103 | 17.456 | 90.00 | 90.00 | 90.00 | -1678.128 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.834 | 13.856 | 17.473 | 90.00 | 90.00 | 90.00 | -178709.141 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.917 | 14.124 | 17.654 | 90.00 | 90.00 | 90.00 | -1676.147 eV | 0.62% | 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.