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) | 14.370 | 10.630 | 25.119 | 90.00 | 122.83 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.257 | 10.461 | 24.877 | 90.00 | 122.51 | 90.00 | -1098.523 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 14.050 | 10.197 | 24.484 | 90.00 | 121.02 | 90.00 | -108479.768 kJ/mol | 1.64% | Download CIF |
| UMA | P21/c (14) | 14.200 | 10.497 | 24.779 | 90.00 | 122.00 | 90.00 | -1095.017 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.182 | 10.863 | 18.044 | 90.00 | 117.25 | 90.00 | -1100.139 eV | 9.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.967 | 10.197 | 18.634 | 90.00 | 127.85 | 90.00 | -108480.286 kJ/mol | 7.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.233 | 10.529 | 18.931 | 90.00 | 129.21 | 90.00 | -1096.247 eV | 6.17% | 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.