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) | 6.638 | 11.426 | 18.270 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.415 | 11.497 | 17.536 | 90.00 | 105.07 | 90.00 | -886.367 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 6.464 | 11.090 | 17.760 | 90.00 | 107.12 | 90.00 | -97386.520 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 6.554 | 11.386 | 18.001 | 90.00 | 107.10 | 90.00 | -883.315 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.398 | 11.532 | 17.449 | 90.00 | 104.73 | 90.00 | -886.373 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.495 | 10.974 | 17.612 | 90.00 | 106.47 | 90.00 | -97386.469 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.645 | 11.169 | 17.889 | 90.00 | 105.77 | 90.00 | -883.214 eV | 0.86% | 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.