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) | 19.079 | 8.140 | 14.181 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.475 | 7.934 | 14.010 | 90.00 | 92.30 | 90.00 | -1440.576 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 18.496 | 7.885 | 13.664 | 90.00 | 91.56 | 90.00 | -148316.462 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 19.028 | 8.036 | 14.105 | 90.00 | 91.17 | 90.00 | -1434.852 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.632 | 7.720 | 14.302 | 90.00 | 95.10 | 90.00 | -1440.669 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.509 | 7.576 | 14.331 | 90.00 | 93.18 | 90.00 | -148316.216 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.735 | 7.728 | 14.695 | 90.00 | 93.89 | 90.00 | -1434.691 eV | 1.96% | 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.