PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
☆66Apr 19, 2018Updated 7 years ago
Alternatives and similar repositories for PROPhet
Users that are interested in PROPhet are comparing it to the libraries listed below
Sorting:
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- FLAME: a library for atomistic modeling environments☆26Feb 21, 2025Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 6 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- ☆17Jan 2, 2021Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated 3 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- Materials Interface: methods in computational materials science☆26Mar 28, 2017Updated 8 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Mar 6, 2026Updated 2 weeks ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Python Materials Discovery Framework☆75Feb 2, 2024Updated 2 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 6 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆155Jan 31, 2026Updated last month
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- A Python library for building atomic neural networks☆124Mar 6, 2026Updated 2 weeks ago
- Quantum to Molecular Mechanics (Q2MM)☆22Mar 12, 2023Updated 3 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- Data mining for materials science☆576Mar 9, 2026Updated last week
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- New ASE compliant Python interface to VASP☆146Jan 31, 2026Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- A 🔥 L-BFGS optimizer in Julia.☆14Oct 6, 2019Updated 6 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆347Feb 6, 2026Updated last month