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) | 9.232 | 9.590 | 9.694 | 89.80 | 65.00 | 85.25 | - | - | Download CIF |
| MACE | P-1 (2) | 9.215 | 9.457 | 9.732 | 90.75 | 114.49 | 96.55 | -511.630 eV | 6.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.198 | 9.487 | 9.643 | 90.20 | 115.37 | 94.54 | -68739.225 kJ/mol | 5.89% | Download CIF |
| UMA Best | P-1 (2) | 9.321 | 9.664 | 9.723 | 89.90 | 65.31 | 84.99 | -510.804 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.010 | 9.461 | 11.052 | 70.75 | 88.07 | 85.63 | -511.634 eV | 8.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.063 | 9.283 | 10.115 | 63.63 | 88.86 | 84.47 | -68739.172 kJ/mol | 6.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.923 | 9.279 | 10.922 | 65.42 | 87.56 | 83.53 | -510.658 eV | 7.71% | 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.