Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆14Oct 27, 2015Updated 10 years ago
Alternatives and similar repositories for catmap
Users that are interested in catmap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆128Oct 8, 2024Updated last year
- ☆12Nov 3, 2019Updated 6 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- A general linear model for microkinetic catalytic systems.☆10Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- microkinetic model of chemical reaction, 微观动力学模型总结☆17Sep 17, 2025Updated last year
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Object-oriented microkinetic modeling package using ASE☆21May 27, 2023Updated 3 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- ☆23Dec 10, 2024Updated last year
- ☆18May 12, 2015Updated 11 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆28Nov 21, 2022Updated 3 years ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- Dasslc is a solver for differential-algebraic equations inspired by DASSL. A python module for dasslc is provided.☆18Mar 7, 2024Updated 2 years ago
- ☆13Jun 17, 2026Updated 3 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 6 months ago
- ☆33Nov 4, 2024Updated last year
- Data, in citable form, produced by the Coudert research group☆47Updated this week
- ☆11Dec 20, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 8 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- ☆33Jul 24, 2026Updated last month
- Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries☆11Jan 2, 2022Updated 4 years ago
- Thermodynamic Phase Diagram Generator☆61Mar 5, 2022Updated 4 years ago
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated last year
- ab-Initio Configuration Sampling tool kit (abICS)☆20Updated this week
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆79Oct 8, 2024Updated last year
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- ☆19Feb 2, 2023Updated 3 years ago
- ☆27Sep 9, 2026Updated last week
- Simulation package for constructing model band structures and calculate momentum resolved EEELS (low loss region) on the basis of these☆17Apr 8, 2021Updated 5 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 3 months ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year