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) | 7.979 | 12.385 | 14.773 | 106.69 | 95.06 | 99.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.481 | 12.979 | 14.358 | 101.78 | 97.15 | 104.52 | -925.929 eV | 3.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.385 | 12.346 | 14.408 | 104.87 | 96.37 | 99.26 | -99307.921 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 7.816 | 12.420 | 14.668 | 105.98 | 94.66 | 99.98 | -923.777 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.532 | 12.039 | 15.259 | 102.12 | 101.78 | 98.52 | -925.783 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.476 | 11.736 | 14.968 | 104.65 | 98.77 | 96.56 | -99307.593 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.517 | 12.056 | 15.735 | 100.88 | 98.24 | 102.65 | -923.598 eV | 3.57% | 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.