A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
☆17Apr 27, 2026Updated last week
Alternatives and similar repositories for MD-Bench
Users that are interested in MD-Bench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supplementary materials for the paper: Benchmarking the Parallel 1D Heat Equation Solver in Chapel, Charm++, C++, HPX, Go, Julia, Python,…☆15Sep 5, 2024Updated last year
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Sep 13, 2023Updated 2 years ago
- ☆11Jul 13, 2022Updated 3 years ago
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆17Oct 25, 2024Updated last year
- High-performance simulator for executing QIR on GPU and CPU backends☆22Oct 2, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Mini-applications that exclusively use the Kokkos programming model☆12Mar 21, 2023Updated 3 years ago
- ☆16Feb 17, 2025Updated last year
- The ultimate bandwidth benchmark☆62Apr 5, 2026Updated 3 weeks ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- ☆11Apr 22, 2025Updated last year
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆11Aug 30, 2020Updated 5 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 2 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated last month
- atomes: codeblocks dev files☆15Updated this week
- WAND-PIC☆25Jul 9, 2022Updated 3 years ago
- A C++based implementation of the TeaLeaf heat conduction mini-app. This implementation of TeaLeaf replicates the functionality of the ref…☆25Aug 11, 2024Updated last year
- ☆12Updated this week
- DynamiSpectra: Decode molecular motion with precision and power☆21Sep 16, 2025Updated 7 months ago
- 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.
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated last year
- Yaksa: High-performance Noncontiguous Data Management☆16Oct 1, 2025Updated 7 months ago
- DeepSPIN method for deep learning potential of magnetic systems☆18Jun 4, 2023Updated 2 years ago
- ☆11Dec 6, 2021Updated 4 years ago
- QCLAB Matlab Toolbox☆14Apr 6, 2026Updated 3 weeks ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- A tutorial code to perform Monte Carlo simulations of patchy particles☆12Dec 1, 2025Updated 5 months ago
- MLCommons Science benchmarking working group☆13Apr 17, 2026Updated 2 weeks ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆19Oct 14, 2025Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆14Aug 4, 2022Updated 3 years ago
- This program is used for solving Poisson Equation with several methods. And each methods are parallelized with openMP, MPI and GPU☆12Oct 25, 2017Updated 8 years ago
- A python script to perform QM/MM calculation.☆13Updated this week
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- ☆13Apr 13, 2026Updated 3 weeks ago
- Stochastic first-passage time (FPT) simulations using importance sampling.☆10Oct 2, 2024Updated last year
- Implementation of ExCut: Explainable Embedding-based Clustering over Knowledge Graphs☆12Jul 7, 2021Updated 4 years ago