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) | 7.108 | 21.350 | 8.807 | 90.00 | 127.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.898 | 21.052 | 8.692 | 90.00 | 126.51 | 90.00 | -710.886 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 7.114 | 20.781 | 8.796 | 90.00 | 127.95 | 90.00 | -86988.439 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 7.112 | 21.358 | 8.810 | 90.00 | 127.84 | 90.00 | -708.318 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.178 | 20.606 | 8.397 | 90.00 | 123.53 | 90.00 | -710.626 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.166 | 20.029 | 8.043 | 90.00 | 117.93 | 90.00 | -86988.348 kJ/mol | 3.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.235 | 20.166 | 8.054 | 90.00 | 117.89 | 90.00 | -707.926 eV | 3.57% | 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.