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) | 7.716 | 5.857 | 10.126 | 90.00 | 101.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.715 | 5.786 | 9.811 | 90.00 | 105.78 | 90.00 | -276.249 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 7.139 | 5.765 | 10.336 | 90.00 | 93.70 | 90.00 | -48661.129 kJ/mol | 2.57% | Download CIF |
| UMA Best | P21/c (14) | 7.720 | 5.866 | 10.187 | 90.00 | 101.30 | 90.00 | -275.477 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.948 | 6.380 | 9.879 | 90.00 | 109.10 | 90.00 | -276.236 eV | 4.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.694 | 6.278 | 9.863 | 90.00 | 101.14 | 90.00 | -48661.147 kJ/mol | 3.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.469 | 6.029 | 10.161 | 90.00 | 102.77 | 90.00 | -275.458 eV | 1.21% | 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.