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 (4) | 5.720 | 12.001 | 17.673 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.520 | 11.478 | 17.265 | 90.00 | 90.06 | 90.00 | -833.374 eV | 2.09% | Download CIF |
| MACE-OFF | P21 (4) | 5.560 | 11.582 | 17.465 | 90.00 | 96.32 | 90.00 | -104953.297 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 5.659 | 11.989 | 17.617 | 90.00 | 94.50 | 90.00 | -828.416 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 5.594 | 11.342 | 17.264 | 90.00 | 91.84 | 90.00 | -833.368 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.724 | 11.237 | 17.699 | 90.00 | 93.93 | 90.00 | -104953.100 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 5.874 | 11.584 | 17.846 | 90.00 | 92.96 | 90.00 | -828.191 eV | 1.31% | 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.