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) | 6.425 | 13.544 | 19.535 | 90.00 | 105.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.224 | 13.244 | 20.184 | 90.00 | 103.50 | 90.00 | -1095.405 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 6.383 | 13.350 | 18.859 | 90.00 | 104.51 | 90.00 | -138171.767 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.428 | 13.550 | 19.539 | 90.00 | 105.35 | 90.00 | -1092.126 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.961 | 12.780 | 21.527 | 90.00 | 100.53 | 90.00 | -1095.643 eV | 4.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.043 | 13.419 | 19.445 | 90.00 | 100.34 | 90.00 | -138171.552 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.182 | 13.518 | 20.196 | 90.00 | 100.80 | 90.00 | -1091.945 eV | 1.65% | 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.