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) | 13.971 | 9.873 | 11.043 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.900 | 10.824 | 10.302 | 90.00 | 97.25 | 90.00 | -924.799 eV | 3.18% | Download CIF |
| MACE-OFF Best | P21/c (14) | 14.003 | 9.783 | 11.098 | 90.00 | 99.92 | 90.00 | -175109.165 kJ/mol | 0.40% | Download CIF |
| UMA | P21/c (14) | 14.113 | 9.958 | 11.202 | 90.00 | 101.57 | 90.00 | -920.174 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.774 | 10.846 | 10.328 | 90.00 | 96.39 | 90.00 | -924.808 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.031 | 9.596 | 11.145 | 90.00 | 97.21 | 90.00 | -175109.092 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.205 | 9.929 | 11.158 | 90.00 | 98.55 | 90.00 | -919.912 eV | 0.80% | 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.