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) | 8.003 | 9.798 | 14.425 | 90.84 | 92.31 | 101.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.817 | 9.506 | 14.273 | 88.65 | 89.99 | 78.16 | -734.379 eV | 3.61% | Download CIF |
| MACE-OFF | P-1 (2) | 7.787 | 9.743 | 13.814 | 88.43 | 89.57 | 79.12 | -80915.102 kJ/mol | 3.77% | Download CIF |
| UMA Best | P-1 (2) | 8.009 | 9.806 | 14.433 | 90.84 | 92.22 | 101.20 | -730.381 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.886 | 9.452 | 14.261 | 90.69 | 90.90 | 102.32 | -734.252 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.786 | 9.719 | 13.920 | 88.32 | 89.83 | 78.33 | -80914.977 kJ/mol | 3.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.003 | 9.774 | 14.171 | 91.49 | 91.23 | 101.80 | -730.329 eV | 0.55% | 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.