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 | P212121 (19) | 4.379 | 10.278 | 16.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.088 | 11.431 | 15.803 | 90.00 | 90.00 | 90.00 | -531.141 eV | 3.77% | Download CIF |
| MACE-OFF | P212121 (19) | 4.247 | 9.958 | 16.329 | 90.00 | 90.00 | 90.00 | -53981.274 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 4.381 | 10.281 | 16.604 | 90.00 | 90.00 | 90.00 | -530.317 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.481 | 9.993 | 16.878 | 90.00 | 90.00 | 90.00 | -530.494 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.278 | 9.742 | 16.611 | 90.00 | 90.00 | 90.00 | -53981.261 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.364 | 10.219 | 16.779 | 90.00 | 90.00 | 90.00 | -530.095 eV | 0.34% | 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.