cstein / nebLinks
Nudged-Elastic Band implementation in python
☆25Updated 8 years ago
Alternatives and similar repositories for neb
Users that are interested in neb are comparing it to the libraries listed below
Sorting:
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆61Updated 5 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆16Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- tmQM dataset files☆60Updated 8 months ago
- code for single-ended and double-ended molecular GSM☆64Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆21Updated 3 years ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last week
- ☆21Updated 2 months ago