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:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- The course materials for "Machine Learning in Chemistry 101"☆79Updated 4 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆16Updated last week
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated this week
- ☆60Updated 3 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆72Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆27Updated last month
- tmQM dataset files☆53Updated 4 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆20Updated 3 years ago
- ☆26Updated last week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year