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) | 14.407 | 6.309 | 20.178 | 90.00 | 126.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.809 | 5.936 | 19.602 | 90.00 | 127.04 | 90.00 | -998.862 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.041 | 5.935 | 19.559 | 90.00 | 126.01 | 90.00 | -106386.848 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 14.263 | 6.179 | 20.016 | 90.00 | 126.81 | 90.00 | -994.065 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.719 | 5.902 | 19.598 | 90.00 | 126.20 | 90.00 | -998.856 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.060 | 5.926 | 19.455 | 90.00 | 125.74 | 90.00 | -106386.827 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.251 | 6.138 | 19.939 | 90.00 | 126.55 | 90.00 | -993.978 eV | 0.83% | 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.