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) | 19.481 | 10.135 | 20.342 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 19.481 | 10.135 | 20.342 | 90.00 | 94.28 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 19.373 | 9.969 | 20.250 | 90.00 | 94.45 | 90.00 | -258558.359 kJ/mol | 0.46% | Download CIF |
| UMA | P21/c (14) | 19.367 | 10.018 | 20.669 | 90.00 | 94.24 | 90.00 | -2491.654 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.481 | 10.135 | 20.342 | 90.00 | 94.28 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.658 | 10.123 | 19.837 | 90.00 | 93.71 | 90.00 | -258560.528 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.235 | 10.099 | 20.270 | 90.00 | 93.70 | 90.00 | -2493.297 eV | 0.38% | 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.