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) | 10.840 | 9.234 | 10.855 | 90.00 | 118.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.871 | 9.245 | 10.870 | 90.00 | 118.95 | 90.00 | -658.435 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.440 | 9.030 | 10.650 | 90.00 | 118.88 | 90.00 | -78250.135 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 10.852 | 9.240 | 10.874 | 90.00 | 118.96 | 90.00 | -656.136 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.950 | 9.337 | 10.666 | 90.00 | 116.28 | 90.00 | -658.364 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.107 | 9.326 | 10.583 | 90.00 | 117.71 | 90.00 | -78250.101 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.034 | 9.322 | 10.802 | 90.00 | 117.40 | 90.00 | -656.096 eV | 0.69% | 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.