itakigawa / ml-catalysisLinks
Machine Learning for Catalyst Design and Discovery
☆17Updated 6 years ago
Alternatives and similar repositories for ml-catalysis
Users that are interested in ml-catalysis are comparing it to the libraries listed below
Sorting:
- Machine Learning for Catalysis☆20Updated 2 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 3 years ago
- Tutorials on CP2K calculations☆57Updated 3 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Predict the band gap energy for inorganic materials☆19Updated last year
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆38Updated 3 years ago
- ☆39Updated 8 months ago
- Lammps tutorial: graphene simulations☆33Updated 5 years ago
- Automated reaction pathway search for gas-phase molecules☆58Updated 2 weeks ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆34Updated 5 years ago
- A Python library for building atomic neural networks☆118Updated last week
- ☆111Updated 3 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆97Updated 2 years ago
- Predict materials properties using only the composition information!☆111Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆47Updated 4 months ago
- LAMMPS input from lammpstutorials.github.io☆54Updated 2 weeks ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆42Updated 3 years ago
- MatDesign: a programming-free AI platform to predict and design materials☆75Updated 3 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆94Updated this week
- ☆47Updated 2 weeks ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆66Updated last week
- LAMMPS tutorials for both beginners and advanced users☆123Updated 2 weeks ago
- Data Science for Materials Science☆65Updated last week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- ☆14Updated 9 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆21Updated 4 years ago