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) | 8.882 | 8.371 | 15.143 | 90.00 | 121.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.023 | 8.663 | 15.303 | 90.00 | 120.13 | 90.00 | -647.559 eV | 1.12% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.908 | 8.391 | 15.190 | 90.00 | 121.26 | 90.00 | -114231.462 kJ/mol | 0.14% | Download CIF |
| UMA | P21/c (14) | 9.031 | 8.505 | 15.148 | 90.00 | 120.69 | 90.00 | -645.898 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.623 | 9.118 | 15.015 | 90.00 | 125.55 | 90.00 | -648.206 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.329 | 8.223 | 15.764 | 90.00 | 123.61 | 90.00 | -114231.477 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.363 | 8.104 | 15.724 | 90.00 | 128.74 | 90.00 | -645.696 eV | 4.64% | 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.