On-the-fly calculation of Transport Properties
☆31Sep 7, 2026Updated last month
Alternatives and similar repositories for OCTP
Users that are interested in OCTP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 9 months ago
- EChemDID and various USER packages for LAMMPS.☆11Jan 20, 2023Updated 3 years ago
- ☆117Oct 13, 2022Updated 4 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using MPI pa…☆11Jun 16, 2021Updated 5 years 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.
- ☆25Mar 8, 2023Updated 3 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆26Oct 19, 2026Updated 2 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated 2 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆90Nov 9, 2021Updated 4 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 2 years ago
- A simple Lennard-Jones molecular dynamics software☆30Jul 10, 2024Updated 2 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆25Feb 14, 2024Updated 2 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 9 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 3 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 5 years ago
- Force field for ionic liquids☆84Oct 27, 2026Updated last week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- Tool to build force field input files for molecular simulation☆211Apr 1, 2026Updated 7 months ago
- Atomistic Manipulation Toolkit☆96Aug 6, 2026Updated 2 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆23May 7, 2026Updated 5 months ago
- 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.
- The future of Packmol☆43Oct 27, 2026Updated last week
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 4 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 8 months ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Data, in citable form, produced by the Coudert research group☆47Oct 21, 2026Updated last week
- LAMMPS extension to capture electron-ion interaction. This is a mirror of https://gitlab.com/artuuuro/USER-EPH.☆23Oct 8, 2026Updated 3 weeks ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- iRASPA for linux☆37Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 8 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆32Nov 30, 2017Updated 8 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories