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) | 15.177 | 7.914 | 19.110 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.160 | 7.931 | 18.217 | 90.00 | 90.00 | 90.00 | -1469.975 eV | 0.83% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.129 | 7.743 | 18.497 | 90.00 | 90.00 | 90.00 | -178520.568 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pna21 (33) | 15.176 | 7.913 | 19.101 | 90.00 | 90.00 | 90.00 | -1462.570 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.454 | 7.919 | 17.961 | 90.00 | 90.00 | 90.00 | -1469.959 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.424 | 7.861 | 17.913 | 90.00 | 90.00 | 90.00 | -178520.500 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.510 | 7.935 | 18.192 | 90.00 | 90.00 | 90.00 | -1462.329 eV | 1.21% | 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.