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) | 9.770 | 7.590 | 20.570 | 90.00 | 104.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.723 | 7.545 | 20.368 | 90.00 | 104.26 | 90.00 | -965.888 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 9.446 | 6.139 | 20.002 | 90.00 | 98.50 | 90.00 | -94637.775 kJ/mol | 4.71% | Download CIF |
| UMA Best | P21/c (14) | 9.761 | 7.565 | 20.510 | 90.00 | 103.64 | 90.00 | -963.645 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.761 | 7.596 | 19.831 | 90.00 | 103.99 | 90.00 | -965.855 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.584 | 7.279 | 19.347 | 90.00 | 102.22 | 90.00 | -95903.258 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.634 | 7.611 | 20.115 | 90.00 | 102.40 | 90.00 | -963.540 eV | 0.80% | 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.