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) | 12.007 | 13.900 | 8.062 | 90.00 | 108.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.947 | 13.614 | 7.620 | 90.00 | 103.44 | 90.00 | -872.181 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 11.622 | 13.478 | 7.681 | 90.00 | 107.23 | 90.00 | -83422.831 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 11.955 | 13.743 | 8.015 | 90.00 | 108.01 | 90.00 | -867.111 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.473 | 13.899 | 7.887 | 90.00 | 109.92 | 90.00 | -871.795 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.205 | 13.872 | 7.851 | 90.00 | 107.47 | 90.00 | -83422.734 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.346 | 14.193 | 8.160 | 90.00 | 108.22 | 90.00 | -866.952 eV | 1.48% | 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.