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) | 12.052 | 11.116 | 7.330 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.106 | 10.700 | 7.171 | 90.00 | 104.79 | 90.00 | -636.880 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.813 | 10.810 | 7.130 | 90.00 | 107.56 | 90.00 | -86333.515 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 12.071 | 11.122 | 7.280 | 90.00 | 106.92 | 90.00 | -636.377 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.802 | 10.697 | 6.523 | 90.00 | 92.80 | 90.00 | -637.605 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.587 | 10.865 | 7.189 | 90.00 | 107.24 | 90.00 | -86333.497 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.810 | 11.341 | 7.248 | 90.00 | 105.70 | 90.00 | -636.296 eV | 0.97% | 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.