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) | 13.385 | 14.691 | 13.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.337 | 13.452 | 14.470 | 90.00 | 90.00 | 90.00 | -1696.082 eV | 2.39% | Download CIF |
| MACE-OFF | Pbca (61) | 13.573 | 14.270 | 13.721 | 90.00 | 90.00 | 90.00 | -302750.576 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 13.439 | 14.849 | 13.858 | 90.00 | 90.00 | 90.00 | -1690.014 eV | 0.42% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.223 | 14.675 | 13.369 | 90.00 | 90.00 | 90.00 | -1695.968 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.582 | 14.471 | 13.601 | 90.00 | 90.00 | 90.00 | -302750.274 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.374 | 15.080 | 13.597 | 90.00 | 90.00 | 90.00 | -1689.388 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.