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 | C2 (5) | 23.833 | 10.075 | 14.303 | 90.00 | 113.28 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.756 | 10.175 | 13.142 | 90.00 | 111.88 | 90.00 | -1670.768 eV | 3.80% | Download CIF |
| MACE-OFF Best | C2 (5) | 22.630 | 9.989 | 13.958 | 90.00 | 111.49 | 90.00 | -209970.665 kJ/mol | 1.55% | Download CIF |
| UMA | C2 (5) | 23.178 | 10.354 | 13.940 | 90.00 | 111.01 | 90.00 | -1667.944 eV | 1.55% | Download CIF |
| GAFF+MACE | C2 (5) | 21.663 | 9.892 | 13.456 | 90.00 | 112.36 | 90.00 | -1669.997 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.225 | 10.771 | 12.686 | 90.00 | 106.81 | 90.00 | -209970.431 kJ/mol | 6.16% | Download CIF |
| GAFF+UMA | C2 (5) | 20.583 | 10.864 | 12.850 | 90.00 | 106.60 | 90.00 | -1668.200 eV | 5.89% | 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.