Algorithms for fast alignment of structures in finite and periodic systems.
☆15Aug 11, 2022Updated 3 years ago
Alternatives and similar repositories for fastoverlap
Users that are interested in fastoverlap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Feb 3, 2026Updated last month
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 3 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Fortran bindings to the FLANN library for performing fast approximate nearest neighbor searches in high dimensional spaces.☆15Jun 29, 2025Updated 8 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- This plugin enables VMD to display data stored in h5 files that are structured according to the H5MD specifications (http://nongnu.org/h5…☆11May 22, 2019Updated 6 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 4 months ago
- Implementation of the tetrahedron method for Brillouin zone summation☆12Jan 12, 2017Updated 9 years ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated 2 weeks ago
- Data structures, algorithms, and parsing for crystallography☆54Jan 16, 2025Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Mar 18, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A fully automated approach to determine the melting temperature of crystalline materials☆20Jul 23, 2024Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- A library to align rigid molecules and clusters☆12Mar 17, 2026Updated last week
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- A portable, standard I/O library for Modern Fortran☆17May 9, 2025Updated 10 months ago
- Library first implementation of the D3 dispersion correction☆78Mar 12, 2026Updated 2 weeks 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.
- SPMS table of pseudopotentials☆21Jan 22, 2023Updated 3 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- Photochemical model of rocky planet's atmospheres.☆20Jan 3, 2024Updated 2 years ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated last year
- ☆21Mar 26, 2022Updated 3 years ago
- Atomistic machine learning models you can use everywhere for everything☆36Mar 18, 2026Updated last week
- A flexible and performant framework for training machine learning potentials.☆36Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆61Updated this week
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- Course repository for 06-640 - Molecular simulation☆25Dec 5, 2012Updated 13 years ago
- Codata constants for Fortran, C and Python.☆10Updated this week
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆76Mar 5, 2026Updated 2 weeks ago