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) | 7.610 | 8.882 | 16.410 | 90.00 | 94.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.003 | 8.901 | 17.500 | 90.00 | 96.91 | 90.00 | -742.454 eV | 2.68% | Download CIF |
| MACE-OFF | P21/c (14) | 7.557 | 8.525 | 16.525 | 90.00 | 95.23 | 90.00 | -85216.731 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.617 | 8.889 | 16.426 | 90.00 | 94.72 | 90.00 | -739.297 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.036 | 8.901 | 17.418 | 90.00 | 98.21 | 90.00 | -742.442 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.997 | 8.822 | 17.300 | 90.00 | 100.04 | 90.00 | -85216.659 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.111 | 9.000 | 17.543 | 90.00 | 99.78 | 90.00 | -739.188 eV | 2.94% | 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.