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) | 10.025 | 19.177 | 16.118 | 90.00 | 117.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.526 | 18.886 | 16.731 | 90.00 | 121.89 | 90.00 | -1788.932 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 9.713 | 18.834 | 15.677 | 90.00 | 116.84 | 90.00 | -191719.114 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 10.000 | 19.049 | 16.055 | 90.00 | 117.15 | 90.00 | -1784.493 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.130 | 19.086 | 15.932 | 90.00 | 116.26 | 90.00 | -1788.471 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.856 | 19.107 | 15.750 | 90.00 | 115.78 | 90.00 | -191718.748 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.985 | 19.202 | 15.919 | 90.00 | 116.19 | 90.00 | -1784.291 eV | 0.40% | 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.