ClapeyronThermo / introduction-to-computational-thermodynamics
A short course designed to introduce key concepts in computational thermodynamics to chemical engineers
☆24Updated 3 months ago
Alternatives and similar repositories for introduction-to-computational-thermodynamics:
Users that are interested in introduction-to-computational-thermodynamics are comparing it to the libraries listed below
- property especification for thermodynamic models☆24Updated 2 years ago
- ☆26Updated 2 months ago
- desambiguation, ForwardDiff over Measurements☆11Updated last year
- An interface for generating simple crystal structures for molecular dynamics simulations.☆15Updated 2 months ago
- ☆38Updated 2 months ago
- A Julian abstract interface for atomic structures.☆87Updated 3 weeks ago
- The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms☆78Updated last week
- Contains methods and types for a variety interatomic potentials.☆27Updated 2 months ago
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.☆21Updated 2 months ago
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆44Updated last year
- ☆9Updated 3 months ago
- Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)☆22Updated last year
- A Julia wrapper for CoolProp, offering access to thermodynamic properties for fluids and mixtures.☆32Updated 10 months ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆17Updated 2 weeks ago
- chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search☆21Updated 2 months ago
- working with crystal structures☆21Updated 7 months ago
- Julia bindings to the libxc library for exchange-correlation functionals☆22Updated 2 months ago
- Simulation codes shown at the FortranCon 2021☆22Updated 10 months ago
- Standard input/output package for AtomsBase-compatible structures☆20Updated 2 months ago
- collection of thermodynamic models, using ThermoState.jl☆9Updated 4 years ago
- Julia Library for Interatomic Potentials☆85Updated 5 months ago
- Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor li…☆92Updated this week
- Interface package for featurizing atomic structures☆42Updated last year
- Julia language implementation of the Cell Lists algorithm to solve the fixed-radius near neighbors problem including serial and multithre…☆19Updated 3 years ago
- A Julian toolkit for solid-state chemical theory.☆31Updated 7 months ago
- Uncertainty Quantification in Julia☆34Updated this week
- A Julian abstract interface for atomistic calculators.☆15Updated 2 months ago
- ☆27Updated last month
- Julia package towards classical molecular modeling of nanoporous materials☆53Updated 7 months ago
- Registry for Molecular Simulation Packages☆11Updated 2 years ago