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) | 10.809 | 9.581 | 10.986 | 90.00 | 109.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.786 | 9.650 | 10.953 | 90.00 | 109.26 | 90.00 | -698.751 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 10.818 | 9.222 | 10.828 | 90.00 | 109.69 | 90.00 | -102268.254 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 10.812 | 9.581 | 10.988 | 90.00 | 109.55 | 90.00 | -696.464 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.272 | 9.819 | 11.286 | 90.00 | 105.32 | 90.00 | -698.713 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.628 | 9.221 | 11.046 | 90.00 | 107.53 | 90.00 | -102268.223 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.439 | 9.687 | 11.350 | 90.00 | 107.02 | 90.00 | -696.327 eV | 1.54% | 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.