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) | 10.578 | 10.671 | 9.873 | 90.00 | 104.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.642 | 10.444 | 9.755 | 90.00 | 106.35 | 90.00 | -692.501 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 10.591 | 10.615 | 9.529 | 90.00 | 104.44 | 90.00 | -106695.471 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 10.620 | 10.712 | 9.917 | 90.00 | 104.57 | 90.00 | -690.986 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.986 | 10.161 | 9.837 | 90.00 | 108.03 | 90.00 | -692.515 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.532 | 9.479 | 10.239 | 90.00 | 102.64 | 90.00 | -106695.273 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.708 | 9.462 | 10.369 | 90.00 | 101.41 | 90.00 | -690.746 eV | 4.80% | 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.