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) | 10.441 | 7.133 | 16.975 | 90.00 | 116.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.163 | 7.475 | 16.149 | 90.00 | 117.84 | 90.00 | -708.065 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.259 | 6.958 | 16.763 | 90.00 | 116.56 | 90.00 | -107266.619 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 10.415 | 7.170 | 16.997 | 90.00 | 115.69 | 90.00 | -703.478 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.126 | 7.427 | 15.612 | 90.00 | 115.22 | 90.00 | -708.374 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.317 | 6.733 | 16.747 | 90.00 | 114.93 | 90.00 | -107266.614 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.419 | 6.998 | 16.937 | 90.00 | 114.10 | 90.00 | -703.430 eV | 0.62% | 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.