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) | 12.306 | 15.287 | 7.085 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.432 | 15.111 | 7.657 | 90.00 | 97.70 | 90.00 | -908.948 eV | 2.82% | Download CIF |
| MACE-OFF | P21/c (14) | 12.114 | 14.785 | 7.011 | 90.00 | 97.46 | 90.00 | -97928.498 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 12.329 | 15.268 | 7.109 | 90.00 | 98.66 | 90.00 | -904.961 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.461 | 14.996 | 7.714 | 90.00 | 98.01 | 90.00 | -908.927 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.913 | 14.753 | 7.123 | 90.00 | 97.07 | 90.00 | -97928.539 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.072 | 15.510 | 7.089 | 90.00 | 96.64 | 90.00 | -904.936 eV | 0.77% | 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.