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 | C2 (5) | 18.616 | 5.781 | 11.653 | 90.00 | 99.78 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 18.849 | 5.339 | 11.461 | 90.00 | 99.32 | 90.00 | -824.608 eV | 1.80% | Download CIF |
| MACE-OFF | C2 (5) | 18.066 | 5.638 | 11.552 | 90.00 | 98.64 | 90.00 | -99411.422 kJ/mol | 1.15% | Download CIF |
| UMA Best | C2 (5) | 18.499 | 5.740 | 11.616 | 90.00 | 99.16 | 90.00 | -823.630 eV | 0.33% | Download CIF |
| GAFF+MACE | C2 (5) | 18.895 | 5.324 | 11.494 | 90.00 | 99.45 | 90.00 | -824.609 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 18.753 | 5.410 | 11.683 | 90.00 | 99.61 | 90.00 | -99411.380 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2 (5) | 19.115 | 5.571 | 11.661 | 90.00 | 99.56 | 90.00 | -823.533 eV | 1.08% | 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.