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) | 9.718 | 7.371 | 18.199 | 90.00 | 98.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.818 | 7.323 | 17.745 | 90.00 | 98.04 | 90.00 | -912.185 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 9.482 | 7.190 | 18.142 | 90.00 | 97.12 | 90.00 | -99659.075 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.736 | 7.367 | 18.185 | 90.00 | 98.18 | 90.00 | -907.045 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.483 | 7.898 | 17.507 | 90.00 | 95.60 | 90.00 | -911.862 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.248 | 7.764 | 18.076 | 90.00 | 95.06 | 90.00 | -99658.263 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.416 | 7.869 | 18.183 | 90.00 | 95.40 | 90.00 | -906.603 eV | 1.93% | 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.