SIMUNE Atomistics S.L. accelerates R&D and product development by solving the complexity of materials modeling. We bridge the gap between advanced atomic scale simulation and industrial application, providing clients with a powerful dual offering of specialized software and expert services.
Our software portfolio includes the versatile ASAP platform, ideal for general use and teaching, J-OCTA, for multiscale modeling, and Gaussian for high-accuracy molecular properties.
The service component offers custom simulation projects that deliver immediate results and proof-of-concept data, alongside specialized training programs designed to develop in-house modeling capabilities for industrial R&D teams.
Furthermore, SIMUNE serves as your industrial partner in European training and research proposals, facilitating secondments for students over defined periods. This collaborative approach ensures the transfer of highly specialized and transversal skills, with clear scientific objectives aligned for both your research team and SIMUNE’s strategic goals.
ASAP 2025.1 Release
The key features in ASAP 2025.1 are the exclusive, early access to Hybrid Functionals within SIESTA preview 5.5 and the integration of full support for Spin-Orbit Coupling (SOC) calculations using the Quantum Espresso engine. [...]
ASAP 2025.0 Release
This version introduces major new capabilities, SIESTA calculator Full support for SIESTA 5.2. Built-in downloader for both parallel and serial SIESTA versions. Pseudopotentials update automatically based on your settings. New input options for faster [...]
Webinar: Introducing JOCTA’s Capabilities for Polymers Modelling
🗓️ Date: Friday, January 31st, 2025. 🕥 Time: 09:30 - 10:15 AM CET You can now watch the recording on YouTube.
Workshop: Machine Learning with Computational Materials Science Data
SIMUNE participates in the Workshop on Machine Learning with Computational Materials Science Data at Fraunhofer IWM in Freiburg, Germany https://www.iwm.fraunhofer.de/en/about-us/events/workshop-machine-learning-with-computational-materials-science-data.html
ASAP 2024.1 Release
Key New Features: SIESTA 5.0 Support. PSML pseudopotentials New analysis tool: calculation of the work function k-resolved transmission: Enhanced transport analysis Enhanced DFT+U GUI Flexible Licensing: now supports offline and floating licenses [...]
