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) | 7.923 | 9.056 | 16.694 | 90.00 | 97.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.718 | 8.768 | 15.979 | 90.00 | 96.98 | 90.00 | -775.111 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.639 | 8.922 | 16.496 | 90.00 | 98.09 | 90.00 | -103350.551 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 7.917 | 9.058 | 16.683 | 90.00 | 97.40 | 90.00 | -774.254 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.274 | 9.123 | 16.234 | 90.00 | 95.39 | 90.00 | -775.215 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.356 | 8.897 | 17.155 | 90.00 | 97.74 | 90.00 | -103350.423 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.534 | 9.063 | 17.245 | 90.00 | 96.58 | 90.00 | -774.243 eV | 1.46% | 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.