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
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last month
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Updated 3 years ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Updated 4 years ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆29Updated 7 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆43Updated 4 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆31Updated 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☆42Updated 3 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆98Updated 2 years ago
- ☆39Updated 2 months ago
- ☆50Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX…☆26Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆42Updated 2 years ago
- Predicting new perovskites with ensemble Machine Learning algorithms☆15Updated last month
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 6 years ago
- A framework for processing adsorption data and isotherm fitting☆81Updated 9 months ago
- GROMACS input files☆19Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆29Updated last month
- ☆14Updated 3 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 5 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 2 weeks ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆70Updated 2 months ago
- ☆16Updated last year