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) | 11.908 | 10.113 | 15.625 | 90.00 | 101.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.548 | 9.865 | 15.347 | 90.00 | 102.37 | 90.00 | -1191.066 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 11.647 | 9.890 | 15.503 | 90.00 | 101.62 | 90.00 | -145331.150 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.910 | 10.115 | 15.631 | 90.00 | 101.96 | 90.00 | -1188.161 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.485 | 9.790 | 15.648 | 90.00 | 102.04 | 90.00 | -1190.693 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.562 | 9.828 | 15.696 | 90.00 | 101.23 | 90.00 | -145331.062 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.708 | 10.118 | 15.874 | 90.00 | 101.44 | 90.00 | -1188.056 eV | 0.60% | 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.