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) | 12.552 | 7.473 | 15.861 | 90.00 | 90.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.380 | 7.424 | 15.558 | 90.00 | 90.09 | 90.00 | -1004.488 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.400 | 7.313 | 15.487 | 90.00 | 90.15 | 90.00 | -112133.290 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 12.564 | 7.471 | 15.853 | 90.00 | 90.73 | 90.00 | -999.991 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.369 | 7.487 | 15.442 | 90.00 | 90.35 | 90.00 | -1004.466 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.951 | 8.165 | 14.367 | 90.00 | 96.51 | 90.00 | -112132.857 kJ/mol | 4.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.004 | 8.601 | 14.778 | 90.00 | 96.36 | 90.00 | -999.252 eV | 4.89% | 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.