kyunghoonlee777 / autoCGLinks
Automated Complex Generator
☆14Updated last year
Alternatives and similar repositories for autoCG
Users that are interested in autoCG are comparing it to the libraries listed below
Sorting:
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 7 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- code for ZStruct-2☆14Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 9 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- ☆18Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆21Updated 2 months ago
- ☆12Updated 5 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- ☆25Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆23Updated this week
- ☆23Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆12Updated 3 months ago