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) | 6.339 | 8.465 | 8.888 | 74.42 | 74.82 | 82.93 | - | - | Download CIF |
| MACE | P-1 (2) | 6.259 | 8.374 | 8.761 | 73.10 | 74.74 | 82.61 | -310.449 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.209 | 8.299 | 8.784 | 75.13 | 75.04 | 83.31 | -33224.545 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 6.311 | 8.418 | 8.839 | 74.21 | 74.95 | 82.92 | -308.878 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.076 | 8.140 | 9.959 | 71.15 | 74.40 | 86.62 | -310.170 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.057 | 8.033 | 9.187 | 74.19 | 74.51 | 85.06 | -33224.526 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.229 | 8.224 | 9.233 | 72.59 | 74.96 | 84.75 | -308.870 eV | 1.76% | 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.