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) | 12.136 | 11.883 | 19.495 | 90.00 | 126.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.136 | 11.883 | 19.495 | 90.00 | 126.79 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.171 | 12.000 | 19.535 | 90.00 | 126.81 | 90.00 | - | 0.25% | Download CIF |
| UMA | P21/c (14) | 12.039 | 13.836 | 18.253 | 90.00 | 124.08 | 90.00 | -1407.216 eV | 4.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.548 | 11.968 | 18.772 | 90.00 | 126.64 | 90.00 | -1419.326 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.739 | 11.793 | 19.175 | 90.00 | 127.22 | 90.00 | -141989.524 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.063 | 11.938 | 19.475 | 90.00 | 127.35 | 90.00 | -1410.057 eV | 0.25% | 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.