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) | 18.940 | 8.539 | 15.646 | 90.00 | 105.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.500 | 8.154 | 15.377 | 90.00 | 102.83 | 90.00 | -1583.938 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 18.994 | 8.111 | 15.666 | 90.00 | 104.90 | 90.00 | -202396.909 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 18.980 | 8.392 | 15.665 | 90.00 | 104.78 | 90.00 | -1578.350 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.020 | 8.412 | 15.032 | 90.00 | 100.31 | 90.00 | -1584.150 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.545 | 8.297 | 15.148 | 90.00 | 103.31 | 90.00 | -202397.244 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.765 | 8.462 | 15.358 | 90.00 | 103.97 | 90.00 | -1578.403 eV | 0.72% | 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.