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) | 7.354 | 13.823 | 17.779 | 90.00 | 99.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.092 | 13.439 | 17.389 | 90.00 | 99.13 | 90.00 | -1140.537 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.349 | 13.478 | 17.271 | 90.00 | 99.83 | 90.00 | -140981.280 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.352 | 13.825 | 17.773 | 90.00 | 99.21 | 90.00 | -1132.135 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.038 | 13.035 | 16.940 | 90.00 | 95.56 | 90.00 | -1141.008 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.392 | 13.377 | 17.075 | 90.00 | 95.97 | 90.00 | -140981.254 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.284 | 13.699 | 17.470 | 90.00 | 95.54 | 90.00 | -1132.148 eV | 0.94% | 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.