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) | 5.933 | 5.486 | 17.700 | 90.00 | 101.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.778 | 5.411 | 17.097 | 90.00 | 103.70 | 90.00 | -344.993 eV | 1.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.942 | 5.494 | 17.737 | 90.00 | 101.19 | 90.00 | -61480.958 kJ/mol | 0.10% | Download CIF |
| UMA | P21/c (14) | 6.111 | 5.569 | 18.118 | 90.00 | 101.01 | 90.00 | -344.093 eV | 1.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.893 | 5.407 | 16.961 | 90.00 | 105.04 | 90.00 | -344.993 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.300 | 5.352 | 17.223 | 90.00 | 101.73 | 90.00 | -61480.983 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.580 | 5.530 | 17.195 | 90.00 | 99.81 | 90.00 | -344.071 eV | 2.54% | 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.