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) | 5.158 | 10.719 | 12.503 | 90.00 | 112.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.683 | 9.454 | 11.973 | 90.00 | 113.44 | 90.00 | -420.774 eV | 4.45% | Download CIF |
| MACE-OFF | P21/c (14) | 5.218 | 10.543 | 12.172 | 90.00 | 114.40 | 90.00 | -60410.511 kJ/mol | 1.08% | Download CIF |
| UMA | P21/c (14) | 5.259 | 10.852 | 12.633 | 90.00 | 113.32 | 90.00 | -417.733 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.441 | 9.671 | 12.013 | 90.00 | 111.71 | 90.00 | -420.739 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 5.104 | 10.735 | 12.305 | 90.00 | 113.96 | 90.00 | -60410.441 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.182 | 10.999 | 12.880 | 90.00 | 113.69 | 90.00 | -417.700 eV | 1.12% | 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.