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) | 10.245 | 5.564 | 21.393 | 90.00 | 102.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.169 | 5.402 | 20.984 | 90.00 | 100.79 | 90.00 | -808.415 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.183 | 5.288 | 20.258 | 90.00 | 102.49 | 90.00 | -85484.082 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 10.229 | 5.547 | 21.334 | 90.00 | 102.22 | 90.00 | -804.582 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.078 | 5.597 | 20.550 | 90.00 | 101.69 | 90.00 | -808.041 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.921 | 5.619 | 20.519 | 90.00 | 102.89 | 90.00 | -85483.537 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.062 | 5.827 | 20.956 | 90.00 | 103.89 | 90.00 | -804.093 eV | 1.58% | 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.