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) | 7.385 | 20.023 | 12.333 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.404 | 19.913 | 12.070 | 90.00 | 90.00 | 90.00 | -1238.031 eV | 0.49% | Download CIF |
| MACE-OFF | Pbca (61) | 7.213 | 19.717 | 12.151 | 90.00 | 90.00 | 90.00 | -121062.709 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pbca (61) | 7.386 | 20.028 | 12.338 | 90.00 | 90.00 | 90.00 | -1233.003 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.570 | 20.503 | 11.271 | 90.00 | 90.00 | 90.00 | -1237.599 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.243 | 20.372 | 11.551 | 90.00 | 90.00 | 90.00 | -121062.047 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.435 | 20.352 | 11.665 | 90.00 | 90.00 | 90.00 | -1232.322 eV | 1.29% | 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.