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) | 7.777 | 9.682 | 10.970 | 96.86 | 101.19 | 97.71 | - | - | Download CIF |
| MACE | P-1 (2) | 7.715 | 9.211 | 10.970 | 97.45 | 102.30 | 97.98 | -524.469 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.566 | 9.519 | 10.701 | 97.51 | 101.06 | 98.28 | -58216.457 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.758 | 9.675 | 10.963 | 96.96 | 101.19 | 97.74 | -522.736 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.846 | 9.092 | 10.999 | 98.51 | 103.15 | 97.89 | -524.478 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 9.702 | 10.350 | 95.74 | 98.97 | 99.20 | -58216.443 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.647 | 9.811 | 10.490 | 95.30 | 98.79 | 99.32 | -522.700 eV | 1.75% | 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.