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) | 8.078 | 16.109 | 10.622 | 90.00 | 102.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.911 | 16.076 | 10.607 | 90.00 | 103.84 | 90.00 | -893.121 eV | 0.57% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.077 | 16.063 | 10.611 | 90.00 | 102.04 | 90.00 | -109607.912 kJ/mol | 0.07% | Download CIF |
| UMA | P21/c (14) | 8.092 | 16.129 | 10.640 | 90.00 | 102.03 | 90.00 | -888.576 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.713 | 15.892 | 10.682 | 90.00 | 98.03 | 90.00 | -893.147 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.872 | 15.085 | 11.020 | 90.00 | 97.56 | 90.00 | -109608.068 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.982 | 15.387 | 11.072 | 90.00 | 98.29 | 90.00 | -888.474 eV | 1.99% | 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.