CP2K
High-performance molecular dynamics and electronic structure simulations for materials science.
Has API
PricingFree
Free
Ab initio molecular dynamics (AIMD)
Density Functional Theory (DFT) calculations
Transition state search (NEB/Dimer)
Task Discovery
DFT Calculations
Discover the best AI tools to help you dft calculations.
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NWChem
High-performance computational chemistry for exascale molecular modeling and simulation.
Has API
PricingFree
Free
Molecular Electronic Structure Calculation
Density Functional Theory (DFT)
Molecular Dynamics Simulation
FHI-aims
All-electron, full-potential electronic structure theory for high-fidelity molecular and materials discovery.
Has API
PricingPaid
Free to $2160/yr
Density Functional Theory (DFT) calculations
Machine Learning dataset generation
Molecular dynamics simulations