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) | 22.117 | 5.571 | 14.667 | 90.00 | 108.50 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 22.117 | 5.571 | 14.667 | 90.00 | 108.50 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 22.016 | 5.534 | 14.545 | 90.00 | 108.06 | 90.00 | -192541.053 kJ/mol | 0.37% | Download CIF |
| UMA | P21/c (14) | 22.124 | 5.601 | 14.795 | 90.00 | 108.48 | 90.00 | -1053.528 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.117 | 5.571 | 14.667 | 90.00 | 108.50 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.065 | 5.408 | 21.177 | 90.00 | 108.39 | 90.00 | -192541.257 kJ/mol | 13.21% | Download CIF |
| GAFF+UMA | P21 (4) | 15.269 | 5.289 | 22.421 | 90.00 | 105.60 | 90.00 | -1053.203 eV | 15.08% | 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.