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) | 6.558 | 31.045 | 5.842 | 90.00 | 95.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.649 | 30.131 | 5.717 | 90.00 | 93.42 | 90.00 | -781.876 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.501 | 30.783 | 5.740 | 90.00 | 93.21 | 90.00 | -129603.406 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 6.671 | 31.164 | 5.892 | 90.00 | 95.28 | 90.00 | -778.258 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.683 | 29.956 | 5.726 | 90.00 | 93.64 | 90.00 | -781.838 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.460 | 30.808 | 5.751 | 90.00 | 90.95 | 90.00 | -129603.424 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.772 | 31.013 | 5.894 | 90.00 | 94.95 | 90.00 | -778.171 eV | 0.72% | 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.