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) | 7.306 | 10.830 | 11.525 | 90.00 | 91.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.882 | 10.477 | 11.397 | 90.00 | 90.70 | 90.00 | -585.487 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.140 | 10.663 | 10.713 | 90.00 | 94.12 | 90.00 | -90225.860 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/c (14) | 7.302 | 10.848 | 11.524 | 90.00 | 91.30 | 90.00 | -579.017 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.877 | 10.397 | 11.454 | 90.00 | 91.03 | 90.00 | -585.476 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.136 | 10.514 | 10.815 | 90.00 | 94.11 | 90.00 | -90225.809 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.406 | 10.743 | 11.351 | 90.00 | 91.68 | 90.00 | -578.927 eV | 0.65% | 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.