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) | 6.581 | 8.034 | 20.650 | 90.00 | 92.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.455 | 7.754 | 20.344 | 90.00 | 92.57 | 90.00 | -745.549 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.435 | 7.996 | 20.620 | 90.00 | 93.02 | 90.00 | -77151.047 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 6.585 | 8.038 | 20.668 | 90.00 | 92.43 | 90.00 | -739.936 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.345 | 7.697 | 20.680 | 90.00 | 94.32 | 90.00 | -745.542 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.331 | 8.003 | 20.938 | 90.00 | 94.74 | 90.00 | -77151.015 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.474 | 8.123 | 21.235 | 90.00 | 95.08 | 90.00 | -739.884 eV | 1.18% | 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.