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) | 12.314 | 9.385 | 18.573 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.774 | 9.412 | 17.850 | 90.00 | 90.00 | 90.00 | -1377.708 eV | 1.43% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.862 | 9.145 | 17.390 | 90.00 | 90.00 | 90.00 | -140129.953 kJ/mol | 2.10% | Download CIF |
| UMA Best | Pna21 (33) | 12.195 | 9.339 | 18.509 | 90.00 | 90.00 | 90.00 | -1371.688 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.762 | 9.410 | 17.891 | 90.00 | 90.00 | 90.00 | -1377.696 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.872 | 9.278 | 18.031 | 90.00 | 90.00 | 90.00 | -141714.088 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.084 | 9.342 | 18.430 | 90.00 | 90.00 | 90.00 | -1371.601 eV | 0.52% | 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.