Offers ab-initio electronic
Solid State DFT
VASP is for atomic scale materials modelling, and quantum-mechanical molecular dynamics, from first principles.
Universal tool for predictive property calculation of liquids, and combines quantum chemistry and thermodynamics including co-crystal screening.
Atomistic-scale simulation and
modelling of materials.
Metallurgy / Thermodynamics
MatCalc is a software package for computer simulation of phase transformation and microstructure evolution in metallic systems.
Software solutions for small molecule design, optimisation and data analysis.
Fragment Based DD
Design bioactive compounds and generate fragment databases to design new scaffolds.