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) | 8.768 | 10.797 | 22.824 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.717 | 10.771 | 22.701 | 90.00 | 90.00 | 90.00 | -1457.610 eV | 0.23% | Download CIF |
| MACE-OFF | P212121 (19) | 8.539 | 10.636 | 22.453 | 90.00 | 90.00 | 90.00 | -158230.457 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 8.735 | 10.789 | 22.730 | 90.00 | 90.00 | 90.00 | -1453.462 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.616 | 10.819 | 22.345 | 90.00 | 90.00 | 90.00 | -1457.560 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.484 | 10.732 | 22.382 | 90.00 | 90.00 | 90.00 | -158230.464 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.629 | 10.840 | 22.670 | 90.00 | 90.00 | 90.00 | -1453.292 eV | 0.44% | 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.