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) | 6.646 | 7.074 | 12.470 | 90.00 | 100.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.353 | 6.923 | 12.327 | 90.00 | 101.30 | 90.00 | -384.079 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 6.626 | 7.023 | 12.396 | 90.00 | 100.29 | 90.00 | -40663.848 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21 (4) | 6.646 | 7.076 | 12.475 | 90.00 | 100.64 | 90.00 | -381.912 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.098 | 6.544 | 13.291 | 90.00 | 101.85 | 90.00 | -384.220 eV | 3.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.581 | 6.890 | 12.316 | 90.00 | 101.78 | 90.00 | -40663.811 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 6.627 | 6.994 | 12.553 | 90.00 | 101.83 | 90.00 | -381.882 eV | 0.46% | 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.