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) | 6.623 | 28.386 | 9.455 | 90.00 | 125.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.361 | 28.183 | 9.053 | 90.00 | 126.67 | 90.00 | -939.200 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.687 | 27.651 | 9.360 | 90.00 | 126.77 | 90.00 | -73901.347 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 6.619 | 28.404 | 9.442 | 90.00 | 125.84 | 90.00 | -937.050 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.322 | 27.555 | 9.178 | 90.00 | 126.24 | 90.00 | -939.367 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.435 | 27.453 | 9.300 | 90.00 | 125.61 | 90.00 | -73901.859 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.545 | 28.068 | 9.340 | 90.00 | 125.70 | 90.00 | -937.118 eV | 0.60% | 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.