sekocha / pypolymlpView external linksLinks
Generator of polynomial machine learning potentials
☆19Updated this week
Alternatives and similar repositories for pypolymlp
Users that are interested in pypolymlp are comparing it to the libraries listed below
Sorting:
- Generate symmetrized force constants☆26Jan 29, 2026Updated 2 weeks ago
- ☆13Apr 12, 2023Updated 2 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- ☆21Jun 2, 2024Updated last year
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Feb 5, 2026Updated last week
- Phonons from ML force fields☆23Jul 7, 2025Updated 7 months ago
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 2 months ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Oct 3, 2024Updated last year
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Nov 26, 2025Updated 2 months ago
- interacting Dynamic Electrons Approach☆28Nov 11, 2025Updated 3 months ago
- URL links to phonondb data☆33Jan 28, 2026Updated 2 weeks ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆35Jan 24, 2026Updated 3 weeks ago
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- Thermodynamics of solids in the quasiharmonic approximation.☆38Jan 3, 2026Updated last month
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆15Aug 15, 2025Updated 5 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- gammcor code☆11Sep 25, 2025Updated 4 months ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated 11 months ago
- Some time series vectorization methods which could give better representation for classification / clustering or other analysis.☆11Jan 4, 2016Updated 10 years ago
- python wrapper for fdmnes data input/output☆14Mar 11, 2021Updated 4 years ago
- Prepare topology and coordinate file for CG models in Genesis.☆13Jul 3, 2025Updated 7 months ago
- A conda-smithy repository for lammps.☆10Sep 12, 2025Updated 5 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Fast implementation of Gradient Boosting Machine (GBM) training algorithm.☆10Aug 26, 2019Updated 6 years ago
- molecular dynamics (MD) simulation of 10^13 atoms.☆12Nov 22, 2024Updated last year
- Master's project - Artificial Immune System for symbolic regression.☆14May 2, 2013Updated 12 years ago
- Deep Neural Networks for Python☆10Sep 22, 2015Updated 10 years ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated this week
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆12Oct 15, 2020Updated 5 years ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆16Updated this week
- ☆43Dec 29, 2023Updated 2 years ago
- Coupled-cluster package written in Python.☆47Nov 17, 2025Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Jun 30, 2020Updated 5 years ago
- Install script collection for open-source software☆14Oct 2, 2025Updated 4 months ago