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) | 21.474 | 16.030 | 5.555 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.796 | 16.411 | 5.061 | 90.00 | 90.00 | 90.00 | -1264.932 eV | 2.13% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.159 | 15.642 | 5.418 | 90.00 | 90.00 | 90.00 | -130984.424 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pna21 (33) | 21.480 | 16.033 | 5.556 | 90.00 | 90.00 | 90.00 | -1259.877 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.797 | 16.421 | 5.058 | 90.00 | 90.00 | 90.00 | -1264.933 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.873 | 15.374 | 5.508 | 90.00 | 90.00 | 90.00 | -130984.417 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.207 | 15.680 | 5.619 | 90.00 | 90.00 | 90.00 | -1259.778 eV | 0.76% | 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.