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) | 13.870 | 4.617 | 11.920 | 90.00 | 113.20 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.870 | 4.628 | 11.908 | 90.00 | 112.96 | 90.00 | -493.637 eV | 0.08% | Download CIF |
| MACE-OFF | P21/c (14) | 13.359 | 4.483 | 11.441 | 90.00 | 111.44 | 90.00 | -49740.574 kJ/mol | 1.93% | Download CIF |
| UMA | P21/c (14) | 13.822 | 4.609 | 11.889 | 90.00 | 113.08 | 90.00 | -491.532 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.702 | 4.834 | 11.687 | 90.00 | 114.24 | 90.00 | -493.615 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.299 | 4.811 | 11.312 | 90.00 | 113.07 | 90.00 | -49740.475 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.708 | 4.764 | 11.658 | 90.00 | 113.60 | 90.00 | -491.520 eV | 1.13% | 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.