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) | 6.729 | 10.946 | 9.060 | 90.00 | 110.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.538 | 10.830 | 8.829 | 90.00 | 108.69 | 90.00 | -404.425 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 6.712 | 10.854 | 8.992 | 90.00 | 110.61 | 90.00 | -55352.623 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 6.735 | 10.965 | 9.066 | 90.00 | 110.10 | 90.00 | -401.544 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.892 | 9.255 | 8.097 | 90.00 | 92.17 | 90.00 | -403.722 eV | 8.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.266 | 9.107 | 8.786 | 90.00 | 99.80 | 90.00 | -55352.592 kJ/mol | 5.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.511 | 9.218 | 9.066 | 90.00 | 96.73 | 90.00 | -401.037 eV | 5.81% | 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.