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) | 8.319 | 10.141 | 5.855 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.650 | 10.116 | 5.683 | 90.00 | 90.00 | 90.00 | -294.245 eV | 1.87% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.973 | 9.565 | 4.862 | 90.00 | 90.00 | 90.00 | -34760.918 kJ/mol | 4.46% | Download CIF |
| UMA | Pna21 (33) | 8.379 | 10.192 | 5.888 | 90.00 | 90.00 | 90.00 | -293.245 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.718 | 10.048 | 5.656 | 90.00 | 90.00 | 90.00 | -294.215 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.988 | 9.907 | 5.637 | 90.00 | 90.00 | 90.00 | -35252.941 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 8.378 | 10.124 | 5.882 | 90.00 | 90.00 | 90.00 | -293.224 eV | 0.22% | 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.