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) | 9.634 | 20.589 | 12.087 | 90.00 | 128.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.694 | 18.990 | 12.088 | 90.00 | 127.99 | 90.00 | -1255.050 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 9.391 | 20.021 | 11.771 | 90.00 | 128.45 | 90.00 | -131433.409 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 9.599 | 20.396 | 12.047 | 90.00 | 128.58 | 90.00 | -1250.274 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.402 | 19.998 | 11.696 | 90.00 | 127.30 | 90.00 | -1254.085 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.341 | 20.101 | 11.667 | 90.00 | 127.73 | 90.00 | -131433.379 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.421 | 20.627 | 11.765 | 90.00 | 127.50 | 90.00 | -1250.251 eV | 0.95% | 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.