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) | 16.157 | 3.882 | 25.047 | 90.00 | 111.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.712 | 3.875 | 24.269 | 90.00 | 109.58 | 90.00 | -989.831 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 16.450 | 3.561 | 24.604 | 90.00 | 116.58 | 90.00 | -109319.209 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 16.160 | 3.882 | 25.026 | 90.00 | 111.93 | 90.00 | -985.586 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.732 | 3.869 | 24.288 | 90.00 | 109.50 | 90.00 | -989.827 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.100 | 3.836 | 24.399 | 90.00 | 112.75 | 90.00 | -110253.037 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.059 | 3.865 | 24.629 | 90.00 | 112.05 | 90.00 | -985.545 eV | 0.47% | 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.