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) | 10.396 | 6.608 | 21.780 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.228 | 6.854 | 24.906 | 90.00 | 101.77 | 90.00 | -914.315 eV | 5.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.266 | 6.634 | 21.228 | 90.00 | 98.42 | 90.00 | -170536.919 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.510 | 6.690 | 21.994 | 90.00 | 98.97 | 90.00 | -914.940 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.497 | 5.157 | 22.355 | 90.00 | 105.45 | 90.00 | -913.260 eV | 11.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.061 | 6.536 | 21.529 | 90.00 | 110.03 | 90.00 | -170536.654 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.915 | 6.545 | 20.182 | 90.00 | 95.92 | 90.00 | -913.834 eV | 4.08% | 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.