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 | Pnma (62) | 5.095 | 6.054 | 14.893 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 5.106 | 6.058 | 14.997 | 90.00 | 90.00 | 90.00 | -288.693 eV | 0.16% | Download CIF |
| MACE-OFF | Pnma (62) | 5.163 | 5.667 | 14.432 | 90.00 | 90.00 | 90.00 | -40609.449 kJ/mol | 1.80% | Download CIF |
| UMA | Pnma (62) | 5.094 | 6.110 | 15.145 | 90.00 | 90.00 | 90.00 | -288.488 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.087 | 5.085 | 15.924 | 90.00 | 109.77 | 90.00 | -288.612 eV | 8.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.752 | 5.142 | 15.264 | 90.00 | 110.45 | 90.00 | -40609.413 kJ/mol | 6.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.145 | 5.105 | 15.836 | 90.00 | 109.28 | 90.00 | -288.444 eV | 8.89% | 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.