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) | 26.619 | 10.897 | 9.481 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.763 | 10.707 | 9.491 | 90.00 | 90.00 | 90.00 | -1840.431 eV | 0.84% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.923 | 10.559 | 9.247 | 90.00 | 90.00 | 90.00 | -187292.380 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pna21 (33) | 26.613 | 10.894 | 9.479 | 90.00 | 90.00 | 90.00 | -1836.617 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 26.034 | 10.679 | 9.392 | 90.00 | 90.00 | 90.00 | -1840.203 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 25.958 | 10.616 | 9.290 | 90.00 | 90.00 | 90.00 | -187292.184 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pna21 (33) | 26.326 | 10.701 | 9.402 | 90.00 | 90.00 | 90.00 | -1836.519 eV | 0.62% | 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.