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) | 5.245 | 11.955 | 13.533 | 112.99 | 97.52 | 95.95 | - | - | Download CIF |
| MACE | P-1 (2) | 5.373 | 11.021 | 13.205 | 113.37 | 98.15 | 94.51 | -493.264 eV | 2.34% | Download CIF |
| MACE-OFF | P-1 (2) | 5.113 | 11.658 | 13.315 | 112.34 | 98.51 | 94.67 | -55867.744 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 5.241 | 11.938 | 13.535 | 112.91 | 97.77 | 95.82 | -491.643 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.461 | 10.774 | 13.249 | 113.21 | 98.84 | 94.18 | -493.275 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.328 | 11.238 | 12.789 | 68.42 | 78.32 | 85.46 | -55867.778 kJ/mol | 9.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.247 | 11.921 | 13.494 | 113.00 | 97.50 | 96.11 | -491.588 eV | 0.12% | 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.