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) | 10.363 | 6.090 | 20.345 | 90.00 | 107.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.167 | 6.029 | 19.337 | 90.00 | 106.38 | 90.00 | -772.210 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 10.300 | 5.964 | 20.224 | 90.00 | 108.45 | 90.00 | -139055.952 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 10.441 | 6.116 | 20.442 | 90.00 | 107.06 | 90.00 | -768.301 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.247 | 6.012 | 20.813 | 90.00 | 117.24 | 90.00 | -769.468 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.449 | 5.997 | 19.738 | 90.00 | 107.63 | 90.00 | -139055.944 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.932 | 5.985 | 22.802 | 90.00 | 116.33 | 90.00 | -767.057 eV | 4.07% | 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.