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) | 6.045 | 26.450 | 6.460 | 90.00 | 119.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.034 | 26.323 | 6.496 | 90.00 | 120.14 | 90.00 | -534.179 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 5.966 | 25.847 | 6.514 | 90.00 | 121.30 | 90.00 | -109892.366 kJ/mol | 0.87% | Download CIF |
| UMA | P21/c (14) | 6.050 | 26.518 | 6.473 | 90.00 | 119.89 | 90.00 | -534.365 eV | 0.09% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.045 | 26.450 | 6.460 | 90.00 | 119.90 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.965 | 25.665 | 6.027 | 90.00 | 113.04 | 90.00 | -109892.366 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21 (4) | 5.997 | 26.616 | 6.233 | 90.00 | 115.28 | 90.00 | -534.381 eV | 1.25% | 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.