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) | 13.734 | 7.904 | 20.841 | 90.00 | 122.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.771 | 7.448 | 20.478 | 90.00 | 121.36 | 90.00 | -1312.239 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.371 | 7.877 | 20.196 | 90.00 | 123.08 | 90.00 | -131271.122 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 13.736 | 7.905 | 20.843 | 90.00 | 122.68 | 90.00 | -1307.665 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.782 | 7.442 | 20.474 | 90.00 | 121.30 | 90.00 | -1312.241 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.431 | 7.864 | 20.203 | 90.00 | 123.04 | 90.00 | -131271.113 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.814 | 7.844 | 20.839 | 90.00 | 122.81 | 90.00 | -1307.596 eV | 0.24% | 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.