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) | 8.766 | 15.970 | 20.816 | 90.00 | 111.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.584 | 15.933 | 20.506 | 90.00 | 113.84 | 90.00 | -1691.353 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 8.434 | 15.908 | 20.115 | 90.00 | 110.89 | 90.00 | -199556.434 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 8.767 | 15.978 | 20.822 | 90.00 | 111.95 | 90.00 | -1683.371 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.811 | 15.967 | 19.614 | 90.00 | 111.01 | 90.00 | -1691.127 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.460 | 15.886 | 19.843 | 90.00 | 110.51 | 90.00 | -199556.436 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.805 | 15.900 | 20.180 | 90.00 | 110.29 | 90.00 | -1683.349 eV | 0.81% | 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.