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 | C2/c (15) | 15.954 | 5.460 | 28.397 | 90.00 | 92.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.655 | 5.555 | 26.716 | 90.00 | 91.55 | 90.00 | -1701.120 eV | 1.66% | Download CIF |
| MACE-OFF | C2/c (15) | 15.924 | 5.293 | 27.360 | 90.00 | 92.22 | 90.00 | -215239.315 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 15.951 | 5.459 | 28.381 | 90.00 | 92.28 | 90.00 | -1694.348 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.669 | 5.509 | 26.872 | 90.00 | 92.02 | 90.00 | -850.557 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.009 | 5.208 | 27.630 | 90.00 | 93.31 | 90.00 | -107619.665 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.126 | 8.547 | 29.312 | 94.48 | 90.01 | 107.45 | -847.130 eV | 23.51% | 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.