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) | 7.184 | 21.546 | 7.907 | 90.00 | 101.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.145 | 21.723 | 7.729 | 90.00 | 104.44 | 90.00 | -792.017 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 7.113 | 21.218 | 7.778 | 90.00 | 100.38 | 90.00 | -99313.169 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 7.177 | 21.537 | 7.888 | 90.00 | 101.58 | 90.00 | -789.060 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.011 | 21.986 | 7.883 | 90.00 | 105.53 | 90.00 | -792.017 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.048 | 21.225 | 7.924 | 90.00 | 101.20 | 90.00 | -99313.132 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.079 | 21.457 | 7.929 | 90.00 | 101.26 | 90.00 | -789.042 eV | 0.39% | 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.