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) | 9.643 | 10.367 | 13.183 | 91.82 | 108.72 | 112.45 | - | - | Download CIF |
| MACE | P-1 (2) | 9.828 | 9.951 | 12.842 | 96.29 | 109.57 | 114.73 | -766.463 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 9.528 | 10.181 | 12.981 | 92.02 | 108.92 | 112.29 | -85379.630 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 9.650 | 10.373 | 13.190 | 91.83 | 108.73 | 112.45 | -762.414 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.824 | 9.945 | 12.846 | 96.33 | 109.55 | 114.72 | -766.465 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.553 | 10.176 | 12.991 | 91.95 | 108.98 | 112.80 | -85379.610 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.676 | 10.383 | 13.176 | 91.83 | 108.51 | 113.21 | -762.378 eV | 0.18% | 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.