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) | 19.613 | 7.359 | 21.475 | 90.00 | 101.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.460 | 7.312 | 20.296 | 90.00 | 99.82 | 90.00 | -1946.471 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 19.343 | 7.063 | 20.899 | 90.00 | 101.81 | 90.00 | -199847.857 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 19.585 | 7.351 | 21.461 | 90.00 | 101.52 | 90.00 | -1939.085 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.004 | 7.315 | 21.707 | 90.00 | 103.14 | 90.00 | -1945.140 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.195 | 7.217 | 21.593 | 90.00 | 102.34 | 90.00 | -199846.274 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.269 | 7.467 | 21.760 | 90.00 | 102.62 | 90.00 | -1937.415 eV | 0.87% | 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.