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 (4) | 8.028 | 13.451 | 8.070 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.985 | 13.428 | 8.036 | 90.00 | 101.08 | 90.00 | -571.895 eV | 0.21% | Download CIF |
| MACE-OFF | P21 (4) | 7.995 | 13.249 | 8.027 | 90.00 | 100.58 | 90.00 | -65528.065 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21 (4) | 8.039 | 13.457 | 8.078 | 90.00 | 101.28 | 90.00 | -569.365 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.970 | 13.358 | 7.991 | 90.00 | 100.48 | 90.00 | -571.877 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.950 | 13.128 | 8.043 | 90.00 | 100.77 | 90.00 | -65528.077 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 8.032 | 13.436 | 8.059 | 90.00 | 101.37 | 90.00 | -569.329 eV | 0.06% | 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.