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) | 10.931 | 9.662 | 12.196 | 90.00 | 93.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.975 | 9.711 | 11.982 | 90.00 | 93.72 | 90.00 | -913.366 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 10.694 | 9.474 | 12.012 | 90.00 | 93.45 | 90.00 | -91598.591 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 10.979 | 9.688 | 12.210 | 90.00 | 92.95 | 90.00 | -910.881 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.792 | 9.405 | 12.831 | 90.00 | 95.35 | 90.00 | -913.129 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.578 | 9.289 | 12.759 | 90.00 | 95.16 | 90.00 | -91598.431 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.789 | 9.466 | 12.894 | 90.00 | 94.54 | 90.00 | -910.737 eV | 1.64% | 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.