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 | P-1 (2) | 7.832 | 9.690 | 11.166 | 92.46 | 97.95 | 113.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.892 | 9.569 | 11.095 | 91.83 | 102.23 | 112.56 | -514.776 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 7.691 | 9.531 | 10.963 | 92.84 | 97.50 | 113.06 | -59954.616 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.793 | 9.663 | 11.095 | 92.32 | 98.04 | 113.38 | -513.470 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.301 | 9.509 | 11.479 | 93.42 | 100.12 | 110.13 | -514.556 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.769 | 9.164 | 11.017 | 77.32 | 84.46 | 68.70 | -59954.552 kJ/mol | 8.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.957 | 9.392 | 11.161 | 77.84 | 84.26 | 67.32 | -513.332 eV | 7.67% | 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.