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 | P21/c (14) | 16.552 | 6.143 | 20.477 | 90.00 | 123.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.962 | 6.309 | 20.446 | 90.00 | 125.08 | 90.00 | -1173.870 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 16.401 | 6.010 | 20.289 | 90.00 | 123.44 | 90.00 | -115057.686 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 16.572 | 6.137 | 20.489 | 90.00 | 123.66 | 90.00 | -1170.374 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.541 | 6.180 | 20.846 | 90.00 | 123.87 | 90.00 | -1173.454 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.040 | 5.950 | 20.436 | 90.00 | 122.63 | 90.00 | -115057.693 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.295 | 6.081 | 20.707 | 90.00 | 123.06 | 90.00 | -1170.326 eV | 0.68% | 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.