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 | P-1 (2) | 10.350 | 10.601 | 10.663 | 64.88 | 79.47 | 65.84 | - | - | Download CIF |
| MACE | P-1 (2) | 10.306 | 10.400 | 10.892 | 64.26 | 77.99 | 66.21 | -670.136 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 10.267 | 10.426 | 10.530 | 64.91 | 79.37 | 65.84 | -77781.394 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 10.357 | 10.609 | 10.673 | 64.87 | 79.46 | 65.85 | -668.856 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.026 | 10.378 | 11.757 | 63.99 | 74.30 | 64.02 | -670.234 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.352 | 10.376 | 10.502 | 78.67 | 65.64 | 62.56 | -77781.425 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.509 | 10.527 | 10.698 | 79.18 | 63.65 | 67.41 | -668.778 eV | 3.36% | 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.