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) | 8.420 | 6.770 | 9.750 | 90.00 | 92.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.292 | 6.620 | 9.560 | 90.00 | 93.75 | 90.00 | -383.446 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 8.056 | 6.651 | 9.833 | 90.00 | 91.37 | 90.00 | -50335.432 kJ/mol | 1.29% | Download CIF |
| UMA | P21 (4) | 8.485 | 6.847 | 9.864 | 90.00 | 91.85 | 90.00 | -380.297 eV | 0.60% | Download CIF |
| GAFF+MACE | P21 (4) | 7.912 | 6.639 | 9.750 | 90.00 | 94.93 | 90.00 | -383.385 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.697 | 6.726 | 9.998 | 90.00 | 93.06 | 90.00 | -50335.383 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA Best | P21 (4) | 8.420 | 6.798 | 9.693 | 90.00 | 91.69 | 90.00 | -380.519 eV | 0.27% | 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.