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) | 11.253 | 10.265 | 20.178 | 90.00 | 101.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.252 | 10.272 | 20.190 | 90.00 | 101.30 | 90.00 | -1588.533 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.923 | 10.035 | 19.901 | 90.00 | 101.70 | 90.00 | -154534.171 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 11.256 | 10.268 | 20.185 | 90.00 | 101.27 | 90.00 | -1580.620 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.070 | 10.320 | 20.472 | 90.00 | 102.56 | 90.00 | -1588.396 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.978 | 10.148 | 20.218 | 90.00 | 102.54 | 90.00 | -154534.015 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.174 | 10.296 | 20.356 | 90.00 | 102.33 | 90.00 | -1580.503 eV | 0.41% | 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.