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 | P-1 (2) | 7.231 | 7.326 | 8.866 | 106.57 | 100.86 | 94.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.190 | 7.335 | 8.752 | 106.21 | 100.19 | 94.39 | -294.683 eV | 0.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.197 | 7.302 | 8.748 | 107.02 | 101.45 | 94.20 | -42369.250 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 7.260 | 7.354 | 8.908 | 106.53 | 100.87 | 94.43 | -293.890 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.196 | 7.400 | 8.615 | 106.24 | 98.78 | 93.94 | -294.685 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.237 | 7.365 | 8.552 | 106.90 | 100.30 | 94.57 | -42369.237 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.292 | 7.436 | 8.772 | 106.22 | 99.27 | 94.33 | -293.868 eV | 0.76% | 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.