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) | 6.034 | 10.912 | 12.607 | 90.00 | 90.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.799 | 10.883 | 12.167 | 90.00 | 94.22 | 90.00 | -525.561 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.018 | 10.888 | 12.659 | 90.00 | 91.18 | 90.00 | -98169.885 kJ/mol | 0.23% | Download CIF |
| UMA Best | P21/c (14) | 6.038 | 10.979 | 12.646 | 90.00 | 90.32 | 90.00 | -521.940 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.805 | 10.283 | 12.883 | 90.00 | 91.19 | 90.00 | -525.474 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.968 | 10.718 | 12.881 | 90.00 | 92.48 | 90.00 | -98169.884 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.040 | 10.665 | 13.110 | 90.00 | 92.19 | 90.00 | -521.896 eV | 1.23% | 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.