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) | 15.939 | 10.773 | 22.004 | 90.00 | 130.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.541 | 10.870 | 20.716 | 90.00 | 128.65 | 90.00 | -1929.702 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 15.207 | 10.528 | 20.722 | 90.00 | 128.20 | 90.00 | -211944.519 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21/c (14) | 15.886 | 10.751 | 21.744 | 90.00 | 130.26 | 90.00 | -1919.351 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.540 | 10.787 | 20.509 | 90.00 | 128.05 | 90.00 | -1929.554 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.389 | 10.545 | 20.458 | 90.00 | 128.27 | 90.00 | -211944.458 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.691 | 10.840 | 20.943 | 90.00 | 128.53 | 90.00 | -1919.196 eV | 1.35% | 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.