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) | 9.362 | 13.419 | 16.542 | 96.42 | 98.99 | 96.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.149 | 13.224 | 16.326 | 95.98 | 97.54 | 96.74 | -1329.724 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.096 | 13.074 | 16.366 | 95.90 | 98.06 | 97.80 | -154955.384 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 9.364 | 13.427 | 16.548 | 96.42 | 98.97 | 96.98 | -1327.117 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.254 | 13.461 | 16.009 | 96.98 | 97.26 | 96.51 | -1329.661 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.480 | 13.633 | 15.326 | 97.61 | 96.13 | 96.61 | -154955.141 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.609 | 13.664 | 15.859 | 97.42 | 97.49 | 95.87 | -1326.952 eV | 1.77% | 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.