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 | P21/c (14) | 8.333 | 8.608 | 16.407 | 90.00 | 110.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.352 | 8.147 | 16.415 | 90.00 | 111.55 | 90.00 | -761.340 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 8.133 | 8.360 | 15.974 | 90.00 | 111.14 | 90.00 | -79035.042 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 8.229 | 8.566 | 16.384 | 90.00 | 110.41 | 90.00 | -758.271 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.400 | 8.080 | 16.570 | 90.00 | 113.13 | 90.00 | -761.348 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.290 | 8.313 | 16.200 | 90.00 | 113.82 | 90.00 | -79035.005 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.810 | 9.096 | 16.530 | 90.00 | 109.90 | 90.00 | -757.797 eV | 2.13% | 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.