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) | 3.828 | 20.830 | 7.131 | 90.00 | 96.36 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.828 | 20.830 | 7.131 | 90.00 | 96.36 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.746 | 19.930 | 7.159 | 90.00 | 96.90 | 90.00 | -53056.660 kJ/mol | 1.19% | Download CIF |
| UMA | P21/c (14) | 3.835 | 20.725 | 7.132 | 90.00 | 96.28 | 90.00 | -391.400 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.828 | 20.830 | 7.131 | 90.00 | 96.36 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.669 | 21.419 | 6.933 | 90.00 | 92.38 | 90.00 | -53056.431 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.836 | 21.332 | 6.940 | 90.00 | 93.38 | 90.00 | -391.380 eV | 1.16% | 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.