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) | 3.660 | 21.712 | 13.538 | 90.00 | 104.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.651 | 21.370 | 13.543 | 90.00 | 105.16 | 90.00 | -723.630 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 3.651 | 21.516 | 13.503 | 90.00 | 102.73 | 90.00 | -94611.628 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 3.661 | 21.725 | 13.541 | 90.00 | 104.37 | 90.00 | -721.932 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.690 | 21.296 | 13.452 | 90.00 | 100.64 | 90.00 | -723.708 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.840 | 20.552 | 13.615 | 90.00 | 105.72 | 90.00 | -94611.438 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.924 | 20.875 | 13.598 | 90.00 | 101.04 | 90.00 | -721.700 eV | 2.23% | 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.