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) | 6.405 | 8.428 | 11.040 | 70.24 | 79.79 | 86.92 | - | - | Download CIF |
| MACE | P-1 (2) | 6.470 | 8.017 | 11.154 | 71.38 | 79.18 | 87.51 | -358.064 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 6.318 | 8.510 | 11.046 | 69.70 | 79.27 | 87.28 | -41470.853 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 6.432 | 8.432 | 11.076 | 70.34 | 79.85 | 86.89 | -357.057 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.435 | 7.810 | 11.278 | 72.15 | 79.97 | 89.17 | -358.063 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.244 | 7.813 | 11.107 | 106.51 | 97.60 | 90.60 | -41470.867 kJ/mol | 7.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.449 | 8.047 | 11.194 | 107.61 | 97.17 | 91.13 | -357.023 eV | 6.56% | 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.