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) | 9.369 | 10.754 | 11.510 | 88.29 | 72.18 | 64.23 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.369 | 10.754 | 11.510 | 88.29 | 72.18 | 64.23 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.333 | 9.050 | 9.434 | 85.89 | 74.00 | 71.37 | -64492.161 kJ/mol | 8.54% | Download CIF |
| UMA | P-1 (2) | 9.367 | 10.750 | 11.506 | 88.27 | 72.18 | 64.22 | -661.045 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.369 | 10.754 | 11.510 | 88.29 | 72.18 | 64.23 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.137 | 10.389 | 11.285 | 86.74 | 71.22 | 65.13 | -65502.143 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.335 | 10.667 | 11.349 | 87.63 | 72.11 | 64.67 | -661.020 eV | 0.54% | 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.