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) | 3.743 | 10.053 | 9.848 | 90.00 | 95.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.654 | 9.932 | 10.490 | 90.00 | 100.19 | 90.00 | -251.400 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 3.353 | 9.914 | 10.581 | 90.00 | 97.51 | 90.00 | -40471.490 kJ/mol | 3.35% | Download CIF |
| UMA Best | P21/c (14) | 3.843 | 10.069 | 9.951 | 90.00 | 97.75 | 90.00 | -251.551 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.633 | 9.918 | 10.532 | 90.00 | 100.29 | 90.00 | -251.371 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.398 | 9.959 | 10.480 | 90.00 | 97.40 | 90.00 | -40471.487 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.778 | 10.017 | 10.273 | 90.00 | 99.33 | 90.00 | -251.543 eV | 1.25% | 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.