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) | 13.385 | 3.857 | 15.936 | 90.00 | 105.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.599 | 3.830 | 15.145 | 90.00 | 103.29 | 90.00 | -537.755 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 13.122 | 3.798 | 15.360 | 90.00 | 103.83 | 90.00 | -67931.465 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 13.365 | 3.858 | 15.927 | 90.00 | 105.38 | 90.00 | -536.595 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.577 | 3.857 | 14.915 | 90.00 | 102.85 | 90.00 | -537.751 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.822 | 3.937 | 15.054 | 90.00 | 101.50 | 90.00 | -67931.467 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.754 | 4.025 | 15.565 | 90.00 | 101.15 | 90.00 | -536.555 eV | 2.30% | 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.