EquiformerV3 provides a framework for predicting molecular properties. It uses graph attention transformers to study how atoms interact. This tool helps researchers in fields like drug discovery and materials science. It captures the geometry of molecules to predict chemical behavior.
Your computer needs specific hardware and software to run this tool. Use this list to check your system before you begin.
- Operating System: Windows 10 or Windows 11.
- Processor: A modern multi-core processor (Intel Core i5 or better).
- Memory: At least 16 GB of RAM.
- Graphics: A dedicated NVIDIA graphics card with at least 8 GB of video memory.
- Storage: 5 GB of free disk space for the program and model files.
Update your graphics card drivers before you start. Many issues stem from outdated drivers. Visit the NVIDIA website to find the latest version for your specific hardware.
Follow these steps to place the software on your machine.
- Visit the official release page.
- Look for the latest release version at the top of the list.
- Click the file ending in .exe to start your download.
- Save the file to your desktop or a folder you can find easily.
- Double-click the file once it finishes downloading.
- Follow the prompts on the screen to finish the installation.
The installer handles all necessary libraries. You do not need to install extra tools like Python or PyTorch. The software contains everything needed to operate.
Once installed, find the equiformer_v3 shortcut on your desktop. Double-click the icon to open the main window.
The interface allows you to load molecular data files. Most users start with files in common formats like XYZ or SDF. Click the "Load Molecule" button to select your file from your computer.
After loading a molecule, choose a task from the menu. Common tasks include:
- Force Field Prediction: Calculate the energy properties of the structure.
- Material Property Analysis: Discover potential uses for the material.
- Interaction Simulation: View how atoms move and react in a graph network.
Click "Execute" to start the process. The program shows a progress bar while it performs the math. Calculations can take a few minutes depending on the size of the molecule.
When the program finishes, the window displays a summary of the results. It highlights key metrics such as bond stability, electronic energy, and predicted molecular behavior.
You can save these results as a text file or an image. Use the "Export" menu to choose a file format. Save these files to track your research findings over time. The software automatically assigns a timestamp to every exported file to keep your work organized.
If the software fails to open, check the following points.
Verify that your graphics card drivers are current. If you see an error about missing libraries, restart your computer. A restart resets the system paths and often fixes file access problems.
High-resolution molecule files create heavy work for the computer. If the application slows down, close other background programs that use high memory. Ensure the program has priority access to your graphics card.
Some molecular files contain errors or broken geometry. Open the file in a standard viewer to check for missing atoms or overlapping structures. Clean files produce the best results.
No. Once you download the installer, you do not need the internet to use the tool. It runs locally on your machine, which keeps your research data private.
The software performs one task at a time to keep your computer stable. Wait for the current task to finish before you start another one.
The program does not save your work automatically. Always use the "Export" feature to save your data before you close the application.
Connect with other users to share tips or report bugs. Users often post new findings on the project forum. Visit the main GitHub page and check the "Discussions" tab to join the conversation. Do not share sensitive proprietary chemical data in public forums.
This project follows the software licensing rules provided in the repository. It is free to use for research and academic purposes. Read the license document inside the installation folder for specific usage terms. The team develops this software to advance science and transparency in molecular discovery.
The current version supports batch processing for advanced users. Read the hidden manual inside the installation folder for instructions on how to use batch commands. This saves time when you need to analyze hundreds of molecular files at once.
Keep your installation folder clean. Do not move the application files to a different folder after you install them. The software relies on the folder structure to find the model files. If you need to move the installation, uninstall the program first, then run the installer again in the new location.
The software includes basic visualization tools. Use your mouse to rotate the molecular graphs. Scroll to zoom in or out. Right-click the screen to access additional display options like atomic labels or bond distances. These tools provide a clear view of the underlying graph patterns that the AI model identifies.
Check back periodically for updates. The team releases performance improvements and new features every few months. The download link remains the same for every update. Simply download the new file and run it over the old one to apply the improvements.