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) | 6.301 | 7.858 | 8.736 | 85.88 | 84.62 | 85.13 | - | - | Download CIF |
| MACE | P-1 (2) | 6.167 | 7.475 | 8.731 | 85.16 | 88.89 | 88.41 | -257.092 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.052 | 7.842 | 8.655 | 85.18 | 87.09 | 86.49 | -53110.701 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 6.359 | 7.951 | 8.867 | 85.92 | 84.68 | 85.19 | -254.424 eV | 0.62% | Download CIF |
| GAFF+MACE | P1 (1) | 6.820 | 7.578 | 8.243 | 96.83 | 93.05 | 91.76 | -256.718 eV | 5.32% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.764 | 7.999 | 8.089 | 81.43 | 84.06 | 87.87 | -53110.129 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | P1 (1) | 6.645 | 7.885 | 8.745 | 84.16 | 85.30 | 88.15 | -254.154 eV | 1.49% | 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.