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) | 7.200 | 11.617 | 14.550 | 91.67 | 91.92 | 97.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.190 | 11.538 | 14.116 | 90.55 | 92.68 | 97.72 | -829.181 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.824 | 11.405 | 14.360 | 91.04 | 92.05 | 98.33 | -83888.394 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.199 | 11.625 | 14.558 | 91.66 | 91.93 | 97.40 | -827.094 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.315 | 11.511 | 13.981 | 89.67 | 89.31 | 81.75 | -828.832 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.982 | 11.305 | 14.261 | 90.58 | 90.41 | 95.96 | -83888.202 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.278 | 11.430 | 14.324 | 91.00 | 90.06 | 95.56 | -826.984 eV | 1.11% | 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.