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) | 7.266 | 7.550 | 15.542 | 102.36 | 96.22 | 101.24 | - | - | Download CIF |
| MACE | P-1 (2) | 6.969 | 7.332 | 15.334 | 101.47 | 95.93 | 101.00 | -543.284 eV | 1.52% | Download CIF |
| MACE-OFF | P-1 (2) | 7.101 | 7.433 | 15.221 | 102.80 | 96.05 | 100.54 | -61157.061 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 7.219 | 7.518 | 15.460 | 102.19 | 96.27 | 101.42 | -540.810 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.857 | 7.329 | 15.524 | 102.74 | 95.17 | 100.47 | -543.287 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.048 | 7.386 | 15.418 | 102.98 | 95.74 | 100.23 | -61157.040 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.159 | 7.464 | 15.654 | 102.68 | 95.85 | 100.93 | -540.784 eV | 0.65% | 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.