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) | 9.283 | 10.673 | 11.971 | 74.34 | 68.75 | 75.57 | - | - | Download CIF |
| MACE | P-1 (2) | 9.123 | 10.870 | 11.979 | 74.02 | 67.90 | 73.71 | -757.342 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 9.369 | 10.713 | 11.574 | 73.27 | 69.18 | 75.36 | -80972.014 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 9.383 | 10.803 | 12.063 | 74.14 | 68.81 | 75.42 | -754.738 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.053 | 10.935 | 11.929 | 74.13 | 68.43 | 73.67 | -757.340 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.327 | 10.748 | 11.590 | 72.75 | 69.44 | 75.62 | -80971.989 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.354 | 10.907 | 12.025 | 73.43 | 69.64 | 75.21 | -754.689 eV | 0.77% | 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.