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 (4) | 9.193 | 10.598 | 10.391 | 90.00 | 92.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.031 | 10.245 | 10.126 | 90.00 | 94.00 | 90.00 | -654.051 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 9.065 | 10.236 | 10.203 | 90.00 | 93.19 | 90.00 | -69876.061 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 9.158 | 10.538 | 10.338 | 90.00 | 93.03 | 90.00 | -651.046 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 8.962 | 10.264 | 10.095 | 90.00 | 93.54 | 90.00 | -654.038 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.023 | 10.390 | 10.019 | 90.00 | 90.76 | 90.00 | -69876.050 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 9.110 | 10.605 | 10.058 | 90.00 | 90.88 | 90.00 | -651.007 eV | 0.89% | 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.