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) | 11.614 | 9.743 | 11.834 | 90.00 | 103.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.726 | 9.774 | 10.454 | 90.00 | 110.73 | 90.00 | -861.206 eV | 4.25% | Download CIF |
| MACE-OFF | P21/c (14) | 11.278 | 9.341 | 11.651 | 90.00 | 104.86 | 90.00 | -95113.261 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 11.517 | 9.637 | 11.831 | 90.00 | 103.99 | 90.00 | -860.119 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.100 | 9.116 | 11.637 | 90.00 | 104.77 | 90.00 | -860.281 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.426 | 9.282 | 11.697 | 90.00 | 106.44 | 90.00 | -95113.190 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.717 | 9.532 | 11.801 | 90.00 | 105.85 | 90.00 | -860.070 eV | 0.76% | 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.