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) | 11.013 | 10.099 | 18.642 | 90.00 | 97.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.673 | 10.146 | 18.365 | 90.00 | 98.50 | 90.00 | -1387.814 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.878 | 10.025 | 18.368 | 90.00 | 98.27 | 90.00 | -164798.575 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 11.017 | 10.101 | 18.647 | 90.00 | 97.10 | 90.00 | -1381.647 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.101 | 18.328 | 90.00 | 98.64 | 90.00 | -1387.834 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.721 | 10.151 | 18.298 | 90.00 | 99.83 | 90.00 | -164798.680 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 10.283 | 18.605 | 90.00 | 98.56 | 90.00 | -1381.493 eV | 0.62% | 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.