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) | 11.314 | 8.374 | 15.139 | 90.00 | 107.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.457 | 7.768 | 15.212 | 90.00 | 112.07 | 90.00 | -915.360 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.084 | 8.114 | 14.846 | 90.00 | 108.32 | 90.00 | -110191.387 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 11.320 | 8.377 | 15.148 | 90.00 | 107.33 | 90.00 | -911.736 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.429 | 7.778 | 15.229 | 90.00 | 112.01 | 90.00 | -915.363 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.009 | 8.151 | 14.831 | 90.00 | 108.25 | 90.00 | -110191.412 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.336 | 8.353 | 15.172 | 90.00 | 108.35 | 90.00 | -911.668 eV | 0.21% | 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.