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) | 6.116 | 7.254 | 15.905 | 90.00 | 93.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.187 | 7.320 | 15.948 | 90.00 | 93.36 | 90.00 | -504.959 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 5.809 | 7.244 | 15.812 | 90.00 | 96.26 | 90.00 | -45787.176 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.122 | 7.259 | 15.922 | 90.00 | 93.50 | 90.00 | -503.106 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.022 | 7.578 | 15.927 | 90.00 | 92.49 | 90.00 | -504.913 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.751 | 7.342 | 15.852 | 90.00 | 91.06 | 90.00 | -45786.944 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.913 | 7.490 | 16.038 | 90.00 | 92.15 | 90.00 | -503.023 eV | 1.36% | 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.