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) | 7.740 | 9.775 | 18.297 | 100.93 | 100.09 | 103.24 | - | - | Download CIF |
| MACE | P-1 (2) | 7.410 | 9.744 | 18.126 | 100.22 | 98.69 | 100.93 | -858.979 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.617 | 9.625 | 17.996 | 100.86 | 100.16 | 103.68 | -103875.314 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.717 | 9.753 | 18.264 | 100.92 | 100.04 | 103.19 | -855.355 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.350 | 9.791 | 18.140 | 100.31 | 98.71 | 101.00 | -858.970 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.542 | 9.656 | 18.030 | 100.66 | 99.94 | 104.53 | -103875.310 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.594 | 9.852 | 18.281 | 100.63 | 99.31 | 104.73 | -855.282 eV | 0.70% | 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.