ifilot / pydftLinks
Python-based localized-orbital Density Functional Theory code for educational purposes.
☆19Updated last month
Alternatives and similar repositories for pydft
Users that are interested in pydft are comparing it to the libraries listed below
Sorting:
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆36Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- ☆73Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- ☆42Updated last week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 3 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…☆51Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- ☆33Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Active Learning for Machine Learning Potentials☆63Updated this week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- ☆18Updated 4 months ago