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) | 5.929 | 12.544 | 18.332 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.480 | 12.435 | 18.768 | 90.00 | 90.00 | 90.00 | -888.452 eV | 1.80% | Download CIF |
| MACE-OFF | P212121 (19) | 5.892 | 12.339 | 17.884 | 90.00 | 90.00 | 90.00 | -97387.277 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 5.932 | 12.555 | 18.350 | 90.00 | 90.00 | 90.00 | -882.718 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.915 | 12.496 | 17.934 | 90.00 | 90.00 | 90.00 | -887.429 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.071 | 12.279 | 17.707 | 90.00 | 90.00 | 90.00 | -97387.254 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.106 | 12.552 | 18.111 | 90.00 | 90.00 | 90.00 | -882.531 eV | 0.71% | 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.