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 | I41/a (88) | 29.019 | 29.019 | 7.720 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | I41/a (88) | 29.005 | 29.005 | 7.721 | 90.00 | 90.00 | 90.00 | -4165.774 eV | 0.02% | Download CIF |
| MACE-OFF | I41/a (88) | 28.420 | 28.420 | 7.518 | 90.00 | 90.00 | 90.00 | -465146.853 kJ/mol | 1.13% | Download CIF |
| UMA | I41/a (88) | 28.810 | 28.810 | 7.662 | 90.00 | 90.00 | 90.00 | -4147.697 eV | 0.37% | Download CIF |
| GAFF+MACE | I41/a (88) | 29.126 | 29.126 | 7.334 | 90.00 | 90.00 | 90.00 | -4166.241 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 28.528 | 28.528 | 7.553 | 90.00 | 90.00 | 90.00 | -465146.016 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | I41/a (88) | 28.726 | 28.726 | 7.620 | 90.00 | 90.00 | 90.00 | -4147.125 eV | 0.55% | 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.