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 | P21/c (14) | 10.907 | 10.736 | 20.770 | 90.00 | 120.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.461 | 10.565 | 20.545 | 90.00 | 118.65 | 90.00 | -1442.605 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 10.673 | 10.246 | 20.196 | 90.00 | 121.14 | 90.00 | -140252.568 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 10.847 | 10.648 | 20.720 | 90.00 | 120.50 | 90.00 | -1436.064 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.508 | 10.527 | 20.541 | 90.00 | 118.89 | 90.00 | -1442.580 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.682 | 10.197 | 20.358 | 90.00 | 121.26 | 90.00 | -140252.432 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.843 | 10.555 | 20.760 | 90.00 | 120.27 | 90.00 | -1435.950 eV | 0.39% | 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.