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) | 6.078 | 5.122 | 25.923 | 90.00 | 97.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.993 | 4.992 | 26.130 | 90.00 | 97.98 | 90.00 | -553.140 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 6.055 | 5.081 | 25.515 | 90.00 | 97.34 | 90.00 | -67997.245 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 6.084 | 5.125 | 25.939 | 90.00 | 97.83 | 90.00 | -551.599 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.163 | 4.834 | 26.871 | 90.00 | 100.84 | 90.00 | -553.171 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.138 | 5.124 | 24.466 | 90.00 | 95.93 | 90.00 | -67997.245 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.125 | 5.152 | 25.502 | 90.00 | 97.97 | 90.00 | -551.589 eV | 0.50% | 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.