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 | P1 (1) | 7.176 | 10.402 | 10.811 | 97.23 | 101.48 | 107.08 | - | - | Download CIF |
| MACE | P1 (1) | 7.136 | 10.292 | 10.653 | 96.62 | 102.01 | 106.96 | -529.809 eV | 0.63% | Download CIF |
| MACE-OFF | P1 (1) | 7.166 | 10.280 | 10.720 | 97.29 | 101.60 | 107.31 | -57268.793 kJ/mol | 0.40% | Download CIF |
| UMA Best | P1 (1) | 7.177 | 10.406 | 10.816 | 97.24 | 101.48 | 107.08 | -527.164 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 7.168 | 10.322 | 10.619 | 96.61 | 102.69 | 107.19 | -529.797 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.220 | 10.260 | 10.713 | 97.25 | 101.66 | 108.63 | -57268.796 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P1 (1) | 7.188 | 10.448 | 10.792 | 97.59 | 101.40 | 107.67 | -527.161 eV | 0.23% | 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.