FLAME: a library for atomistic modeling environments
☆26Feb 21, 2025Updated last year
Alternatives and similar repositories for FLAME
Users that are interested in FLAME are comparing it to the libraries listed below
Sorting:
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 2 months 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
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- Materials Interface: methods in computational materials science☆26Mar 28, 2017Updated 8 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- ☆20Oct 18, 2022Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- LAMMPS plugin for AiiDA☆27Updated this week
- ☆13Dec 14, 2024Updated last year
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 7 years ago
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆50Nov 4, 2025Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- Draft for my book about implementing density functional theory☆20Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Interatomic potential creating using DFT training data.☆27Oct 20, 2019Updated 6 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- Julia package for the quantum cluster theories in condensed matter physics, including cluster perturbation theory (CPT), variational clus…☆11Sep 23, 2022Updated 3 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last month
- ☆27Jun 23, 2024Updated last year
- Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)☆23Updated this week
- Unfolding the band structure of a supercell obtained with VASP☆25Dec 28, 2022Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Compressive sensing lattice dynamics☆32Feb 20, 2025Updated last year
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- A python package of utils for DFT, Tight binding, etc.☆16Nov 21, 2025Updated 3 months ago
- Implements core functions for AiiDAlab.☆16Mar 1, 2026Updated 2 weeks ago
- StochOptim provides user friendly functions to solve optimization problems using stochastic algorithms☆10Feb 9, 2018Updated 8 years ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- ☆15Jan 30, 2022Updated 4 years ago