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) | 13.050 | 7.639 | 16.372 | 90.00 | 104.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.441 | 7.079 | 15.973 | 90.00 | 101.59 | 90.00 | -1026.444 eV | 2.67% | Download CIF |
| MACE-OFF | P21 (4) | 12.793 | 7.325 | 15.933 | 90.00 | 104.44 | 90.00 | -103575.381 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21 (4) | 13.028 | 7.614 | 16.329 | 90.00 | 104.42 | 90.00 | -1021.997 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 12.641 | 6.913 | 16.079 | 90.00 | 100.58 | 90.00 | -1026.430 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.769 | 7.285 | 15.991 | 90.00 | 105.19 | 90.00 | -103575.378 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 12.966 | 7.599 | 16.275 | 90.00 | 105.80 | 90.00 | -1022.000 eV | 0.42% | 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.