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 | Pbca (61) | 5.940 | 18.673 | 20.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.767 | 18.277 | 22.615 | 90.00 | 90.00 | 90.00 | -1366.921 eV | 2.57% | Download CIF |
| MACE-OFF Best | Pbca (61) | 5.942 | 18.589 | 20.695 | 90.00 | 90.00 | 90.00 | -272193.461 kJ/mol | 0.25% | Download CIF |
| UMA | Pbca (61) | 6.040 | 18.955 | 20.881 | 90.00 | 90.00 | 90.00 | -1361.310 eV | 0.86% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.841 | 17.983 | 22.180 | 90.00 | 90.00 | 90.00 | -1367.620 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.074 | 18.744 | 19.526 | 90.00 | 90.00 | 90.00 | -272192.839 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.125 | 19.119 | 20.713 | 90.00 | 90.00 | 90.00 | -1360.921 eV | 1.10% | 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.