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 | P212121 (19) | 10.915 | 15.336 | 17.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.272 | 14.749 | 16.926 | 90.00 | 90.00 | 90.00 | -1907.114 eV | 2.36% | Download CIF |
| MACE-OFF | P212121 (19) | 10.771 | 14.804 | 17.060 | 90.00 | 90.00 | 90.00 | -224813.206 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 10.918 | 15.337 | 17.720 | 90.00 | 90.00 | 90.00 | -1898.530 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.291 | 14.443 | 17.104 | 90.00 | 90.00 | 90.00 | -1907.110 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.600 | 14.709 | 17.231 | 90.00 | 90.00 | 90.00 | -224813.215 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.766 | 15.197 | 17.585 | 90.00 | 90.00 | 90.00 | -1898.208 eV | 0.50% | 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.