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) | 12.241 | 14.860 | 9.719 | 90.00 | 100.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.052 | 13.954 | 9.369 | 90.00 | 98.83 | 90.00 | -1089.940 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.055 | 14.751 | 9.520 | 90.00 | 99.28 | 90.00 | -114426.366 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.252 | 14.871 | 9.706 | 90.00 | 100.78 | 90.00 | -1086.569 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.132 | 14.175 | 9.220 | 90.00 | 100.00 | 90.00 | -1089.908 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.589 | 14.456 | 9.403 | 90.00 | 103.54 | 90.00 | -114425.882 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.766 | 14.722 | 9.449 | 90.00 | 104.57 | 90.00 | -1085.986 eV | 1.67% | 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.