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 | Pbca (61) | 8.700 | 14.480 | 23.309 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.386 | 14.060 | 23.563 | 90.00 | 90.00 | 90.00 | -2024.234 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 8.522 | 14.281 | 22.333 | 90.00 | 90.00 | 90.00 | -239851.832 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pbca (61) | 8.665 | 14.446 | 23.178 | 90.00 | 90.00 | 90.00 | -2015.844 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.346 | 14.220 | 23.363 | 90.00 | 90.00 | 90.00 | -2024.215 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.447 | 14.469 | 22.194 | 90.00 | 90.00 | 90.00 | -239851.514 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.599 | 14.599 | 22.933 | 90.00 | 90.00 | 90.00 | -2015.719 eV | 0.60% | 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.