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) | 7.226 | 9.251 | 11.412 | 102.15 | 92.36 | 92.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.160 | 8.918 | 11.223 | 102.44 | 92.69 | 91.12 | -514.818 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 6.918 | 8.843 | 11.163 | 101.64 | 93.40 | 90.61 | -53048.988 kJ/mol | 2.11% | Download CIF |
| UMA Best | P-1 (2) | 7.187 | 9.199 | 11.389 | 102.29 | 92.33 | 92.31 | -512.868 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.190 | 8.777 | 11.258 | 102.35 | 93.66 | 90.17 | -514.828 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.812 | 8.771 | 11.228 | 101.66 | 91.99 | 91.11 | -53048.946 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.088 | 9.049 | 11.530 | 102.21 | 91.31 | 92.88 | -512.777 eV | 1.01% | 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.