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) | 11.007 | 8.024 | 18.969 | 90.00 | 99.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.960 | 8.022 | 18.877 | 90.00 | 99.33 | 90.00 | -1117.950 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.774 | 7.292 | 18.146 | 90.00 | 103.21 | 90.00 | -124954.113 kJ/mol | 2.98% | Download CIF |
| UMA Best | P21/c (14) | 11.007 | 8.026 | 18.961 | 90.00 | 99.11 | 90.00 | -1114.742 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.924 | 8.042 | 19.214 | 90.00 | 101.44 | 90.00 | -1118.059 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.648 | 8.032 | 18.937 | 90.00 | 98.92 | 90.00 | -126039.108 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.938 | 8.224 | 18.867 | 90.00 | 99.42 | 90.00 | -1114.679 eV | 0.64% | 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.