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 | Pna21 (33) | 14.988 | 3.799 | 20.838 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.625 | 3.771 | 20.697 | 90.00 | 90.00 | 90.00 | -851.342 eV | 0.64% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.001 | 3.866 | 20.290 | 90.00 | 90.00 | 90.00 | -97668.597 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pna21 (33) | 15.022 | 3.827 | 20.854 | 90.00 | 90.00 | 90.00 | -847.172 eV | 0.17% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.843 | 3.799 | 20.291 | 90.00 | 90.00 | 90.00 | -851.246 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.261 | 3.874 | 19.951 | 90.00 | 90.00 | 90.00 | -97668.545 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.213 | 3.885 | 20.371 | 90.00 | 90.00 | 90.00 | -847.067 eV | 1.00% | 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.