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) | 33.590 | 5.363 | 16.252 | 90.00 | 98.85 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.734 | 5.516 | 15.335 | 90.00 | 94.12 | 90.00 | -1981.309 eV | 2.28% | Download CIF |
| MACE-OFF | C2/c (15) | 32.702 | 5.181 | 15.889 | 90.00 | 99.64 | 90.00 | -226933.104 kJ/mol | 1.45% | Download CIF |
| UMA Best | C2/c (15) | 33.586 | 5.363 | 16.250 | 90.00 | 98.83 | 90.00 | -1973.781 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.836 | 4.590 | 18.986 | 90.00 | 100.56 | 90.00 | -1980.012 eV | 5.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.000 | 4.975 | 17.486 | 90.00 | 104.32 | 90.00 | -226932.609 kJ/mol | 3.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.924 | 4.874 | 18.405 | 90.00 | 100.63 | 90.00 | -1973.449 eV | 4.22% | 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.