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) | 14.040 | 13.208 | 3.694 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.993 | 13.133 | 3.680 | 90.00 | 90.00 | 90.00 | -433.449 eV | 0.21% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.504 | 13.285 | 3.747 | 90.00 | 90.00 | 90.00 | -69847.735 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pna21 (33) | 14.021 | 13.178 | 3.690 | 90.00 | 90.00 | 90.00 | -431.584 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.228 | 13.255 | 3.578 | 90.00 | 90.00 | 90.00 | -433.455 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.716 | 13.259 | 3.637 | 90.00 | 90.00 | 90.00 | -69847.711 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.134 | 13.314 | 3.820 | 90.00 | 90.00 | 90.00 | -431.593 eV | 0.81% | 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.