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) | 16.101 | 4.948 | 22.025 | 90.00 | 121.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.207 | 5.278 | 20.749 | 90.00 | 120.71 | 90.00 | -976.534 eV | 3.10% | Download CIF |
| MACE-OFF | P21/c (14) | 15.695 | 4.857 | 21.938 | 90.00 | 121.16 | 90.00 | -119787.576 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 16.104 | 4.948 | 22.035 | 90.00 | 121.76 | 90.00 | -972.223 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.204 | 5.281 | 20.740 | 90.00 | 120.71 | 90.00 | -976.535 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.777 | 4.894 | 22.016 | 90.00 | 123.23 | 90.00 | -119787.481 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.133 | 4.915 | 22.134 | 90.00 | 123.23 | 90.00 | -972.127 eV | 0.36% | 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.