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) | 7.713 | 13.359 | 15.557 | 90.00 | 99.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.565 | 13.137 | 15.135 | 90.00 | 101.01 | 90.00 | -1008.325 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.398 | 13.289 | 15.134 | 90.00 | 100.18 | 90.00 | -123936.137 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 7.699 | 13.338 | 15.523 | 90.00 | 99.93 | 90.00 | -1004.593 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.436 | 13.009 | 15.536 | 90.00 | 101.33 | 90.00 | -1008.149 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.420 | 13.082 | 15.243 | 90.00 | 101.09 | 90.00 | -123936.058 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.617 | 13.163 | 15.594 | 90.00 | 101.98 | 90.00 | -1004.451 eV | 0.69% | 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.