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) | 18.465 | 10.140 | 10.024 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.598 | 9.933 | 9.823 | 90.00 | 90.00 | 90.00 | -1288.989 eV | 0.80% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.189 | 9.899 | 9.947 | 90.00 | 90.00 | 90.00 | -128824.204 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pna21 (33) | 18.473 | 10.142 | 10.027 | 90.00 | 90.00 | 90.00 | -1283.626 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.337 | 10.138 | 9.817 | 90.00 | 90.00 | 90.00 | -1288.715 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.101 | 10.086 | 9.934 | 90.00 | 90.00 | 90.00 | -128824.065 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.272 | 10.269 | 9.966 | 90.00 | 90.00 | 90.00 | -1283.494 eV | 0.48% | 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.