dftd4 / tad-dftd4Links
PyTorch Autodiff DFT-D4 Implementation.
☆21Updated last week
Alternatives and similar repositories for tad-dftd4
Users that are interested in tad-dftd4 are comparing it to the libraries listed below
Sorting:
- ☆26Updated 10 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- ☆17Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆42Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- Tools for machine learnt interatomic potentials☆37Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆25Updated 3 weeks ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week
- A software for automating materials science computations☆31Updated 3 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- ☆17Updated 5 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Fast continuum solvation based on domain decomposition☆24Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 7 months ago
- Make better chemistry documentation!☆15Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆91Updated last week
- ☆10Updated 5 years ago
- Computing representations for atomistic machine learning☆73Updated last week
- Computational Chemistry Input Generator☆50Updated 10 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago