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) | 9.595 | 10.019 | 10.305 | 109.27 | 95.19 | 111.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.266 | 9.962 | 10.031 | 110.50 | 95.02 | 112.29 | -558.201 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 9.456 | 9.931 | 10.164 | 110.63 | 94.32 | 112.56 | -62383.233 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 9.574 | 10.027 | 10.300 | 109.49 | 95.10 | 111.20 | -555.429 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.261 | 9.967 | 10.001 | 109.92 | 112.47 | 95.65 | -558.182 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.467 | 9.925 | 9.957 | 108.90 | 95.66 | 111.95 | -62383.159 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.535 | 10.031 | 10.174 | 109.36 | 95.10 | 111.54 | -555.357 eV | 0.39% | 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.