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 | Pbca (61) | 7.267 | 13.741 | 19.127 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.515 | 13.698 | 18.801 | 90.00 | 90.00 | 90.00 | -1299.417 eV | 0.90% | Download CIF |
| MACE-OFF | Pbca (61) | 7.171 | 13.494 | 19.040 | 90.00 | 90.00 | 90.00 | -145480.983 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 7.268 | 13.745 | 19.135 | 90.00 | 90.00 | 90.00 | -1291.735 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.602 | 13.612 | 18.720 | 90.00 | 90.00 | 90.00 | -1299.393 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.281 | 12.064 | 18.568 | 90.00 | 90.00 | 90.00 | -145480.980 kJ/mol | 4.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.992 | 12.719 | 19.220 | 90.00 | 90.00 | 90.00 | -1291.159 eV | 2.98% | 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.