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) | 17.441 | 24.502 | 4.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.042 | 23.604 | 4.780 | 90.00 | 90.00 | 90.00 | -1408.650 eV | 1.17% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.133 | 24.150 | 4.729 | 90.00 | 90.00 | 90.00 | -169393.879 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pna21 (33) | 17.446 | 24.506 | 4.833 | 90.00 | 90.00 | 90.00 | -1404.246 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.686 | 22.880 | 5.169 | 90.00 | 90.00 | 90.00 | -1409.054 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.161 | 24.205 | 4.696 | 90.00 | 90.00 | 90.00 | -169393.870 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.507 | 24.498 | 4.787 | 90.00 | 90.00 | 90.00 | -1404.231 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.