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) | 7.190 | 7.283 | 7.888 | 84.03 | 79.43 | 63.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.018 | 7.344 | 7.682 | 86.13 | 80.92 | 62.85 | -258.385 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.022 | 7.051 | 7.645 | 80.82 | 84.37 | 63.31 | -33040.702 kJ/mol | 2.21% | Download CIF |
| UMA Best | P-1 (2) | 7.135 | 7.178 | 7.848 | 84.14 | 79.42 | 63.48 | -257.023 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.040 | 7.081 | 8.528 | 90.98 | 102.47 | 95.89 | -258.221 eV | 10.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.630 | 6.819 | 7.987 | 77.34 | 83.89 | 79.67 | -33040.641 kJ/mol | 5.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.302 | 6.900 | 8.517 | 88.45 | 78.07 | 82.63 | -256.809 eV | 6.56% | 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.