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) | 16.456 | 6.808 | 15.922 | 90.00 | 111.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.403 | 6.489 | 15.980 | 90.00 | 111.62 | 90.00 | -1095.771 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 16.005 | 6.706 | 15.718 | 90.00 | 113.02 | 90.00 | -116543.683 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 16.367 | 6.751 | 15.805 | 90.00 | 111.39 | 90.00 | -1091.959 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.291 | 6.501 | 16.113 | 90.00 | 112.65 | 90.00 | -1095.743 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.887 | 6.823 | 15.616 | 90.00 | 113.63 | 90.00 | -116543.672 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.104 | 6.909 | 15.778 | 90.00 | 113.69 | 90.00 | -1091.813 eV | 1.00% | 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.