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) | 17.245 | 5.101 | 22.746 | 90.00 | 109.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.163 | 5.100 | 22.676 | 90.00 | 109.74 | 90.00 | -1253.101 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 17.090 | 5.055 | 22.515 | 90.00 | 109.51 | 90.00 | -144955.231 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 17.249 | 5.103 | 22.752 | 90.00 | 109.46 | 90.00 | -1248.414 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.882 | 5.143 | 22.958 | 90.00 | 111.35 | 90.00 | -1253.046 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.811 | 4.977 | 22.965 | 90.00 | 110.85 | 90.00 | -144955.162 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.655 | 5.106 | 23.724 | 90.00 | 110.92 | 90.00 | -1248.095 eV | 1.44% | 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.