Interatomic potential creating using DFT training data.
☆27Oct 20, 2019Updated 6 years ago
Alternatives and similar repositories for dftfit
Users that are interested in dftfit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆27Jun 23, 2024Updated last year
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- cp2k test☆10May 26, 2019Updated 6 years ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆19Dec 8, 2022Updated 3 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Aug 23, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆128Dec 18, 2025Updated 3 months ago
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…☆13Aug 14, 2025Updated 8 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 7 months ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆72Mar 15, 2024Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Apr 6, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated 2 months ago
- FLAME: a library for atomistic modeling environments☆26Feb 21, 2025Updated last year
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆111Feb 22, 2022Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Visualization and editing of periodic molecular structure files.☆27Jan 20, 2026Updated 2 months ago
- ☆13Sep 14, 2025Updated 7 months ago
- Julia package for the quantum cluster theories in condensed matter physics, including cluster perturbation theory (CPT), variational clus…☆13Updated this week
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- LAMMPS interface for phonon calculations using phonopy☆91Nov 5, 2025Updated 5 months ago
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 6 months ago
- High-throughput DFT of MOFs using ASE/VASP☆31May 22, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- GUI4dft - first free SIESTA oriented GUI