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) | 10.652 | 10.598 | 16.465 | 90.00 | 124.37 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.652 | 10.598 | 16.465 | 90.00 | 124.37 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.264 | 10.308 | 16.192 | 90.00 | 124.97 | 90.00 | -122486.101 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 10.582 | 10.578 | 16.447 | 90.00 | 124.33 | 90.00 | -1079.438 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.652 | 10.598 | 16.465 | 90.00 | 124.37 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.336 | 10.206 | 15.940 | 90.00 | 124.28 | 90.00 | -122486.111 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.663 | 10.520 | 16.156 | 90.00 | 123.43 | 90.00 | -1079.191 eV | 0.54% | 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.