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) | 7.257 | 8.174 | 14.999 | 93.39 | 92.80 | 102.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.170 | 8.000 | 14.248 | 93.72 | 91.21 | 102.19 | -585.383 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 6.943 | 8.122 | 14.351 | 91.93 | 91.81 | 102.85 | -59342.834 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 7.258 | 8.179 | 15.003 | 93.37 | 92.80 | 102.37 | -583.610 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.174 | 8.150 | 14.079 | 94.51 | 91.41 | 102.28 | -585.379 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.965 | 8.033 | 14.258 | 91.23 | 91.86 | 102.24 | -59342.869 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.150 | 8.190 | 14.553 | 92.06 | 93.31 | 101.75 | -583.623 eV | 1.00% | 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.