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) | 9.964 | 16.392 | 7.418 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.532 | 16.053 | 7.410 | 90.00 | 92.19 | 90.00 | -835.954 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 9.652 | 16.528 | 7.403 | 90.00 | 92.67 | 90.00 | -105342.117 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 10.006 | 16.417 | 7.517 | 90.00 | 90.67 | 90.00 | -834.028 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.534 | 16.051 | 7.409 | 90.00 | 92.17 | 90.00 | -835.953 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.705 | 16.456 | 7.387 | 90.00 | 92.44 | 90.00 | -105342.107 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.981 | 16.495 | 7.503 | 90.00 | 90.75 | 90.00 | -833.979 eV | 0.34% | 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.