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) | 7.254 | 14.416 | 18.176 | 90.00 | 104.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.132 | 13.678 | 18.555 | 90.00 | 102.24 | 90.00 | -1162.669 eV | 1.68% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.290 | 14.310 | 18.143 | 90.00 | 104.58 | 90.00 | -196583.631 kJ/mol | 0.25% | Download CIF |
| UMA | P21/c (14) | 7.292 | 14.510 | 18.349 | 90.00 | 104.36 | 90.00 | -1159.380 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.192 | 13.665 | 18.631 | 90.00 | 103.67 | 90.00 | -1162.831 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.218 | 13.958 | 18.439 | 90.00 | 104.77 | 90.00 | -196583.516 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.169 | 14.268 | 18.945 | 90.00 | 103.40 | 90.00 | -1159.252 eV | 1.17% | 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.