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) | 7.206 | 7.597 | 14.947 | 101.19 | 93.38 | 108.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.184 | 7.649 | 14.031 | 95.97 | 93.50 | 110.92 | -499.412 eV | 1.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.089 | 7.513 | 14.530 | 101.11 | 93.00 | 107.97 | -66014.642 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 7.172 | 7.566 | 14.901 | 101.08 | 93.12 | 108.18 | -496.915 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.229 | 7.630 | 14.044 | 93.45 | 95.26 | 110.83 | -499.423 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.888 | 7.588 | 14.621 | 102.66 | 92.25 | 107.47 | -66014.614 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.971 | 7.704 | 15.104 | 102.57 | 91.96 | 108.60 | -496.876 eV | 1.25% | 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.