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) | 6.093 | 15.534 | 16.056 | 90.00 | 99.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.982 | 15.161 | 15.650 | 90.00 | 97.45 | 90.00 | -996.711 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.964 | 15.384 | 15.697 | 90.00 | 99.00 | 90.00 | -120193.886 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 6.074 | 15.448 | 15.963 | 90.00 | 100.23 | 90.00 | -993.073 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.979 | 15.317 | 15.515 | 90.00 | 96.57 | 90.00 | -996.706 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.907 | 15.511 | 15.494 | 90.00 | 97.66 | 90.00 | -120193.952 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.028 | 15.546 | 15.783 | 90.00 | 98.87 | 90.00 | -993.042 eV | 0.57% | 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.