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) | 19.204 | 6.591 | 15.014 | 90.00 | 109.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.459 | 6.633 | 14.221 | 90.00 | 108.38 | 90.00 | -1258.767 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 19.173 | 6.397 | 14.505 | 90.00 | 110.15 | 90.00 | -139638.737 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 19.210 | 6.592 | 15.016 | 90.00 | 109.51 | 90.00 | -1251.379 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.906 | 6.573 | 14.247 | 90.00 | 110.76 | 90.00 | -1258.786 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.377 | 6.361 | 14.464 | 90.00 | 110.67 | 90.00 | -139638.723 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.880 | 6.508 | 14.837 | 90.00 | 111.19 | 90.00 | -1251.237 eV | 1.15% | 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.