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) | 7.378 | 12.867 | 9.054 | 90.00 | 127.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.088 | 12.555 | 8.718 | 90.00 | 126.17 | 90.00 | -471.153 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.017 | 12.508 | 8.917 | 90.00 | 128.09 | 90.00 | -59634.977 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 7.380 | 12.882 | 9.058 | 90.00 | 127.78 | 90.00 | -468.695 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.244 | 12.246 | 8.969 | 90.00 | 125.47 | 90.00 | -471.022 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.111 | 13.090 | 9.417 | 90.00 | 130.60 | 90.00 | -59634.785 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.126 | 13.028 | 9.610 | 90.00 | 130.17 | 90.00 | -468.511 eV | 2.02% | 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.