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) | 11.354 | 11.787 | 13.304 | 95.92 | 101.86 | 102.17 | - | - | Download CIF |
| MACE | P-1 (2) | 11.052 | 11.643 | 13.110 | 95.63 | 101.36 | 102.40 | -1115.395 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 11.243 | 11.576 | 13.072 | 97.09 | 102.37 | 102.19 | -120714.793 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 11.282 | 11.713 | 13.201 | 96.20 | 101.89 | 102.13 | -1111.429 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.998 | 11.637 | 13.165 | 96.18 | 101.13 | 102.16 | -1115.392 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.070 | 11.512 | 13.125 | 98.08 | 102.25 | 102.12 | -120714.867 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.203 | 11.640 | 13.372 | 97.36 | 102.08 | 101.80 | -1111.384 eV | 0.70% | 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.