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) | 9.381 | 11.588 | 19.232 | 85.30 | 84.84 | 72.87 | - | - | Download CIF |
| MACE | P-1 (2) | 8.985 | 11.520 | 18.845 | 85.31 | 87.40 | 72.43 | -1252.237 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 9.148 | 11.346 | 18.580 | 85.48 | 86.51 | 72.09 | -128415.704 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 9.306 | 11.529 | 19.053 | 85.67 | 85.40 | 72.72 | -1246.326 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.976 | 11.546 | 18.791 | 85.34 | 87.49 | 72.33 | -1252.229 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.119 | 11.364 | 18.570 | 85.80 | 86.88 | 72.05 | -128415.711 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.209 | 11.503 | 18.942 | 86.34 | 86.10 | 72.52 | -1246.335 eV | 0.92% | 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.